Phytochemical Database for Neurological Disease

Showing results for Alzheimers_disease

Total number of hits: 3399

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PCNDIDOT0001

(-)-5'-Methoxyisolariciresinol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)CO

Class: Aryltetralin lignans

Disease: AD, Epilepsy

PCNDIDOT0002

(-)-Abscisic acid

Canonical SMILES: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0006

(-)-Berbine

Canonical SMILES: C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0008

(-)-beta-Sesquiphellandrene

Canonical SMILES: CC(CCC=C(C)C)C1CCC(=C)C=C1

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0009

(-)-Bisparthenolidine

Canonical SMILES: CC1=CCCC2(C(O2)C3C(CC1)C(C(=O)O3)CNCC4C5CCC(=CCCC6(C(C5OC4=O)O6)C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0010

(-)-Deltoin

Canonical SMILES: CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3

Class: Coumarins and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0013

(-)-Dihydroclusin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO

Class: Dibenzylbutane lignans

Disease: AD, Epilepsy

PCNDIDOT0014

(-)-Epiafzelechin

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0015

(-)-Epicatechin gallate

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Class: Flavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0016

(-)-gamma-Cadinene

Canonical SMILES: CC1=CC2C(CC1)C(=C)CCC2C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0017

(-)-Gomisin L1

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3

Class: Tannins

Disease: AD, PD, Epilepsy

PCNDIDOT0018

(-)-Gomisin L2

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1C)OCO4)OC)OC)OC)O

Class: Tannins

Disease: AD, PD, Epilepsy

PCNDIDOT0019

(-)-Isorotundene

Canonical SMILES: CC1CCC2C1CC3CCC2(CC3=C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0020

(-)-leukotoxin B

Canonical SMILES: CCCCCC1C(O1)CC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0022

(-)-Maalioxide

Canonical SMILES: CC1(C2CCCC3(C2C(O1)(CCC3)C)C)C

Class: Oxolanes

Disease: AD, Epilepsy

PCNDIDOT0023

(-)-Mucronulatol

Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT0024

(-)-Norephedrine

Canonical SMILES: CC(C(C1=CC=CC=C1)O)N

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0025

(-)-Perillaldehyde

Canonical SMILES: CC(=C)C1CCC(=CC1)C=O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0027

(-)-Pisatin

Canonical SMILES: COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT0029

(-)-Sabinene

Canonical SMILES: CC(C)C12CCC(=C)C1C2

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0030

(-)-Tabernemontanine

Canonical SMILES: CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C

Class: Vobasan alkaloids

Disease: AD

PCNDIDOT0032

(-)-Vestitol

Canonical SMILES: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O

Class: Isoflavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0033

(+)-2-Methyl-1-butanol

Canonical SMILES: CCC(C)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0034

(+)-alpha-Curcumene

Canonical SMILES: CC1=CC=C(C=C1)C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0036

(+)-alpha-Santalene

Canonical SMILES: CC(=CCCC1(C2CC3C1(C3C2)C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0037

(+)-Asimilobine

Canonical SMILES: COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O

Class: Aporphines

Disease: AD

PCNDIDOT0039

(+)-Balanophonin

Canonical SMILES: COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC=O

Class: 2-arylbenzofuran flavonoids

Disease: AD, Epilepsy

PCNDIDOT0040

(+)-Bicyclogermacrene

Canonical SMILES: CC1=CCCC(=CC2C(C2(C)C)CC1)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0041

(+)-Bornyl p-coumarate

Canonical SMILES: CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=C(C=C3)O)C)C

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0043

(+)-Chelamidine

Canonical SMILES: CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4C(C3O)O)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0044

(+)-Chelamine

Canonical SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5C(C4O)O)OCO6

Class: Benzophenanthridine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0045

(+)-Dihydrocarveol

Canonical SMILES: CC1CCC(CC1O)C(=C)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0046

(+)-Epiexcelsin

Canonical SMILES: COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6

Class: Furanoid lignans

Disease: AD, Epilepsy

PCNDIDOT0047

(+)-Eudesmin

Canonical SMILES: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC

Class: Furanoid lignans

Disease: AD, Epilepsy

PCNDIDOT0048

(+)-Iridodial lactol

Canonical SMILES: CC1CCC2C1C(OC=C2C)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0049

(+)-Isoboldine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC

Class: Aporphines

Disease: AD, PD, Epilepsy

PCNDIDOT0051

(+)-Lyoniresinol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO

Class: Aryltetralin lignans

Disease: AD, Epilepsy

PCNDIDOT0052

(+)-Matatabiether

Canonical SMILES: CC1COC2(CCC1C2=C)C

Class: Oxepanes

Disease: AD, Epilepsy

PCNDIDOT0053

(+)-Medicarpin

Canonical SMILES: COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O

Class: Isoflavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0055

(+)-Praeruptorin A

Canonical SMILES: CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDOT0056

(+)-Pronuciferine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC

Class: Proaporphines

Disease: AD, PD, Epilepsy

PCNDIDOT0057

(+)-Sparteine

Canonical SMILES: C1CCN2CC3CC(C2C1)CN4C3CCCC4

Class: Lupin alkaloids

Disease: AD

PCNDIDOT0058

(+)-Synephrine

Canonical SMILES: CNCC(C1=CC=C(C=C1)O)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0060

(+)-Thaliporphine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC

Class: Aporphines

Disease: AD

PCNDIDOT0061

(+)-trans-Rose oxide

Canonical SMILES: CC1CCOC(C1)C=C(C)C

Class: Oxanes

Disease: AD, Epilepsy

PCNDIDOT0062

(+)-Verbenone

Canonical SMILES: CC1=CC(=O)C2CC1C2(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0063

(+/-)-6-Acetonyldihydrosanguinarine

Canonical SMILES: CC(=O)CC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6

Class: Benzophenanthridine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0064

(+/-)-Corydine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC

Class: Aporphines

Disease: AD

PCNDIDOT0065

(+/-)-Corypalmine

Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0066

(1,1-Dimethylbutyl)benzene

Canonical SMILES: CCCC(C)(C)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0067

(1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Diarylheptanoids

Disease: AD, Encephalitits, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDOT0068

(10E,12Z)-10,12-Octadecadienoic acid methyl ester

Canonical SMILES: CCCCCC=CC=CCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0069

(10E,12Z)-octadeca-10,12-dienoic acid

Canonical SMILES: CCCCCC=CC=CCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0070

(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0072

(12-Acetyloxy-3,8-dihydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl) acetate

Canonical SMILES: CC(=O)OC1CC23CCNC(C2=C(C1OC(=O)C)OC)C(C4=C3C(=C(C=C4)OC)O)O

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDOT0073

(12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one

Canonical SMILES: CC1CC2=CC(=C(C(=O)C23C1(CC4=C3C(=C5C(=C4O)OCO5)OC)C)OC)OC

Class: Tannins

Disease: AD, Epilepsy

PCNDIDOT0074

(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

Canonical SMILES: C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0078

(1aR,4aS,7R,7aR,7bR)-1,1,7-Trimethyl-4-methylidenedecahydro-1H-cyclopropa(e)azulen-7-ol

Canonical SMILES: CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0079

(1aR,7S,7aS,7bR)-1,1,4,7-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen-7-ol

Canonical SMILES: CC1=C2CCC(C2C3C(C3(C)C)CC1)(C)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0080

(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)CCCCC2=CC=CC=C2)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0081

(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0083

(1R,11S,13S)-11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene

Canonical SMILES: COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)OC

Class: Rhoeadine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0084

(1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

Canonical SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)OC

Class: Strychnos alkaloids

Disease: AD, Epilepsy

PCNDIDOT0085

(1R,2R)-(+)-1,2-Diphenylethylenediamine

Canonical SMILES: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N

Class: Stilbenes

Disease: AD, PD, Epilepsy

PCNDIDOT0086

(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid

Canonical SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0087

(1R,2R,3S,8R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Canonical SMILES: CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

Class: Naphthopyrans

Disease: AD

PCNDIDOT0088

(1R,2R,4S)-limonene-1,2-diol

Canonical SMILES: CC(=C)C1CCC(C(C1)O)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0089

(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

Canonical SMILES: CC12CC=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)[O-])OC2=O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0090

(1R,2R,7S,9S)-3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane

Canonical SMILES: CC1(CCCC2(C3C1C(C2=C)CC3)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0091

(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Canonical SMILES: CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0092

(1R,2S,5S,8R,9S,10S,11R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

Canonical SMILES: CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0093

(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,

Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

Class: Tannins

Disease: AD, Meningitis, Myasthenia Gravis

PCNDIDOT0094

(1r,4r)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol

Canonical SMILES: CC(=C)C1CCC(C=C1)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0095

(1R,4S)-1,4-Dimethyl-1,2,3,4-tetrahydronaphthalene

Canonical SMILES: CC1CCC(C2=CC=CC=C12)C

Class: Tetralins

Disease: AD, Epilepsy

PCNDIDOT0096

(1R,4Z,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

Canonical SMILES: CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C

Class: Macrolides and analogues

Disease: AD, Epilepsy

PCNDIDOT0097

(1R,5R,6S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene

Canonical SMILES: CC1CCC(C2C13C2C(=CC3)C)C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0098

(1R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

Canonical SMILES: C1C2C(O2)C(C=C1C(=O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0099

(1R,6S)-gamma-himachalene

Canonical SMILES: CC1=CC2C(CC1)C(=CCCC2(C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0101

(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene

Canonical SMILES: CC1C(C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC

Class: Aryltetralin lignans

Disease: AD, Epilepsy

PCNDIDOT0102

(1S,2R,3S,6R)-3-ethyl-3'-methylspiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2',11-dione

Canonical SMILES: CCC1C2C3CCC(=O)N3CCCC2OC14C=C(C(=O)O4)C

Class: Stemona alkaloids

Disease: AD, Epilepsy

PCNDIDOT0103

(1S,2S,7R,9R,12S,16S)-4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione

Canonical SMILES: CC12CC(OC(=O)C1CC3C4C2CC(CC4C(=O)O3)O)C5=COC=C5

Class: Naphthopyrans

Disease: AD, Epilepsy

PCNDIDOT0104

(1S,2S,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene

Canonical SMILES: CC1=CCC2C3C1C2(CCCC3(C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0106

(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

Canonical SMILES: CCC1C2CCCCC3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

Class: Lactones

Disease: AD, Epilepsy

PCNDIDOT0108

(1S,4R,10R)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one

Canonical SMILES: CC1(CC2C1CCC3(C(O3)CCC2=O)C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0109

(1s,4r,6s)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

Canonical SMILES: CC1(C2CCC(O1)(C(C2)O)C)C

Class: Oxanes

Disease: AD, Epilepsy

PCNDIDOT0110

(1Z,4Z)-germacrene B

Canonical SMILES: CC1=CCCC(=CCC(=C(C)C)CC1)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0111

(2E)-2-[(3Z,7Z)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal

Canonical SMILES: CC1=CCC(=C(C)C=O)C(=O)CC(=CCC1)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0112

(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol

Canonical SMILES: C1=COC(=C1)C=CC#CC#CC=CCO

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0113

(2-Pentylphenyl)methanol

Canonical SMILES: CCCCCC1=CC=CC=C1CO

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0114

(2R)-1-ethoxypropan-2-ol

Canonical SMILES: CCOCC(C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0116

(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol

Canonical SMILES: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDOT0118

(2r)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Canonical SMILES: COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0120

(2R,3R)-3,4',7-Trihydroxyflavanone

Canonical SMILES: C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0121

(2R,3R)-3-hydroxypyrrolidine-2-carboxylic acid

Canonical SMILES: C1CNC(C1O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0122

(2R,3R,12bR)-3-ethenyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

Canonical SMILES: COC1=CC2=C(C=C1)NC3=C2CCNC3CC4CC5C6=C(CCN5CC4C=C)C7=C(N6)C=CC(=C7)OC

Class: Harmala alkaloids

Disease: AD, Epilepsy

PCNDIDOT0124

(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol

Canonical SMILES: C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)CO

Class: Imidazopyrimidines

Disease: AD, Epilepsy

PCNDIDOT0125

(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol hydrate

Canonical SMILES: COC1C(C(C(C(O1)CO)O)O)O.O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0126

(2R,3S)-Dihydrodehydroconiferyl alcohol

Canonical SMILES: COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0127

(2R,4R)-(-)-Pentanediol

Canonical SMILES: CC(CC(C)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0128

(2R,4R)-2-Phenylchroman-4-ol

Canonical SMILES: C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0131

(2S)-2,3-dihydroxypropanoic acid

Canonical SMILES: C(C(C(=O)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0132

(2S)-2-azaniumyl-4-[(R)-methylsulfinyl]butanoate

Canonical SMILES: CS(=O)CCC(C(=O)[O-])[NH3+]

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0133

(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate

Canonical SMILES: C(CCNC(=O)N)CC(C(=O)[O-])[NH3+]

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0135

(2S)-but-3-en-2-ol

Canonical SMILES: CC(C=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0137

(2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-17-ol

Canonical SMILES: CC1C2COC(C3C2CC4N1C3CC5=C4NC6=CC=CC=C56)O

Class: Macroline alkaloids

Disease: AD, Epilepsy

PCNDIDOT0139

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

Canonical SMILES: C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0140

(2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

Canonical SMILES: C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0141

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13S,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0142

(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0143

(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0144

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(10R,12S,13S,14R,17S)-17-[(2S)-4,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclop

Canonical SMILES: CC(CC(C)(C1CCC2(C1C(CC3C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C=C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0145

(2S,3R,4S,5S,6R)-2-[(4-hydroxy-2,7-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Canonical SMILES: CC1=CCC2=C(C=C(C(=C2C1)OC3C(C(C(C(O3)CO)O)O)O)C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0146

(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Canonical SMILES: C1COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0147

(2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

Class: Lignan glycosides

Disease: AD, Epilepsy

PCNDIDOT0148

(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol

Canonical SMILES: COC1(C(C(C(O1)CO)O)O)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0150

(2s,4As,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid

Canonical SMILES: CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0151

(2S,4R,5S)-Muscarine

Canonical SMILES: CC1C(CC(O1)C[N+](C)(C)C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDOT0153

(3aR,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

Canonical SMILES: CC1=C2CC3C(CC2(C(CC1)O)C)OC(=O)C3=C

Class: Prenol lipids

Disease: AD

PCNDIDOT0154

(3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione

Canonical SMILES: CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2=O)COC4=O)C)O

Class: Steroids and steroid derivatives

Disease: AD, Epilepsy

PCNDIDOT0155

(3R-(3alpha,3abeta,6alpha,7beta,8beta,8aalpha))-Octahydro-6-hydroxy-3,6,8-trimethyl-1H-3a,7-methanoazulene-8-methanol alpha-acetate

Canonical SMILES: CC1CCC2C13CCC(C(C3)C2(C)COC(=O)C)(C)O

Class:

Disease: AD, Epilepsy

PCNDIDOT0156

(3R)-2,2,3-trimethyloxirane

Canonical SMILES: CC1C(O1)(C)C

Class: Epoxides

Disease: AD, Epilepsy

PCNDIDOT0157

(3R)-4'-Methoxy-2',3,7-trihydroxyisoflavanone

Canonical SMILES: COC1=CC(=C(C=C1)C2(COC3=C(C2=O)C=CC(=C3)O)O)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0158

(3r)-8-[(2r,3s)-3-Heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol

Canonical SMILES: CCCCCCCC1C(O1)CC#CC#CC(C=C)O

Class: Fatty Acyls

Disease: AD, PD, Epilepsy

PCNDIDOT0159

(3R)-Claussequinone

Canonical SMILES: COC1=CC(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2

Class: Isoflavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0160

(3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

Canonical SMILES: CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3

Class: Isobenzofurans

Disease: AD, PD, Epilepsy

PCNDIDOT0161

(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

Canonical SMILES: C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O

Class: Furanoid lignans

Disease: AD, Epilepsy

PCNDIDOT0162

(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol

Canonical SMILES: CC1(C(CCC(O1)(C)C=C)O)C

Class: Oxanes

Disease: AD, Epilepsy

PCNDIDOT0163

(3R-trans)-3-Methyl-6-(1-methylvinyl)cyclohexene

Canonical SMILES: CC1CCC(C=C1)C(=C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0165

(3S)-hex-1-en-3-ol

Canonical SMILES: CCCC(C=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0166

(3S)-hexan-3-ol

Canonical SMILES: CCCC(CC)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0167

(3S,10S)-panaxydiol

Canonical SMILES: CCCCCCCC(C=CC#CC#CC(C=C)O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0168

(3S,10S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Canonical SMILES: CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0169

(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione

Canonical SMILES: CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0170

(3S,8R,9R,10R,12R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0171

(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene

Canonical SMILES: CC1CCC2C(C2(C)C)C3C1=CCC3C

Class: Polycyclic hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0172

(4aR,5aR,8aS,13aS,15bR)-5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

Canonical SMILES: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O

Class: Strychnos alkaloids

Disease: AD, Epilepsy

PCNDIDOT0173

(4aS,5R)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one

Canonical SMILES: CC1CCCC2=CC(=O)C(=C(C)C)CC12C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0174

(4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

Canonical SMILES: CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C

Class: Epoxides

Disease: AD, PD, Epilepsy

PCNDIDOT0175

(4R)-3,3,6-Trimethyl-1,5-heptadien-4-ol

Canonical SMILES: CC(=CC(C(C)(C)C=C)O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0177

(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadie n-3-one

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)C=C(C=CC2=CC(=C(C=C2)O)OC)O)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0178

(4Z,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one

Canonical SMILES: CC1=CCCC2=CC(C(CC1)C(=C)C)OC2=O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0180

(5R)-5-benzylhydantoin

Canonical SMILES: C1=CC=C(C=C1)CC2C(=O)NC(=O)N2

Class: Azolidines

Disease: AD, Epilepsy

PCNDIDOT0181

(5R)-5-ethyloxolan-2-one

Canonical SMILES: CCC1CCC(=O)O1

Class: Lactones

Disease: AD, Epilepsy

PCNDIDOT0182

(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

Canonical SMILES: CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0183

(5R,6R,7R)-5-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol

Canonical SMILES: CC1CC2=CC(=C(C=C2C(C1C)C3=CC=C(C=C3)O)O)O

Class: Aryltetralin lignans

Disease: AD

PCNDIDOT0184

(5s)-5-(4-Hydroxybenzyl)imidazolidine-2,4-dione

Canonical SMILES: C1=CC(=CC=C1CC2C(=O)NC(=O)N2)O

Class: Azolidines

Disease: AD, Epilepsy

PCNDIDOT0185

(5S)-5-hexyloxolan-2-one

Canonical SMILES: CCCCCCC1CCC(=O)O1

Class: Lactones

Disease: AD, Epilepsy

PCNDIDOT0186

(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Canonical SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-]

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0187

(5Z,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Canonical SMILES: CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0188

(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol

Canonical SMILES: CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC

Class: Aporphines

Disease: AD, Epilepsy

PCNDIDOT0189

(6aS)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol;hydroxide

Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)O)OC)OC)C.[OH-]

Class: Aporphines

Disease: AD, PD, Epilepsy

PCNDIDOT0190

(6As)-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolinium

Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C

Class: Aporphines

Disease: AD

PCNDIDOT0191

(6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

Canonical SMILES: CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

Class: Ergoline and derivatives

Disease: AD

PCNDIDOT0193

(6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl)methyl benzoate

Canonical SMILES: CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0194

(6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

Canonical SMILES: CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0195

(6S)-6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0196

(6S,10S)-6,10,14-trimethylpentadecan-2-one

Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(=O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0197

(6S,7R)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one

Canonical SMILES: CC1CC(=O)C2=C(CC(=C)C=CC1OC)OC=C2C

Class: Prenol lipids

Disease: AD

PCNDIDOT0198

(6Z,10S)-6,10-dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione

Canonical SMILES: CC1CCC=C(CC(=O)C(=C(C)C)CC1=O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0201

(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol

Canonical SMILES: CC12CCC(CC1CCC3C2C(CC4(C3CCC4O)C)O)O

Class: Steroids and steroid derivatives

Disease: AD, Epilepsy

PCNDIDOT0202

(8Z,14Z)-icosa-8,14-dienoic acid

Canonical SMILES: CCCCCC=CCCCCC=CCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0203

(Cyclohexyl)dimethylmethoxysilane

Canonical SMILES: CO[Si](C)(C)C1CCCCC1

Class: Organometalloid compounds

Disease: AD, Epilepsy

PCNDIDOT0204

(E)-1,4-bis(4-methylphenyl)-2-butene-1,4-dione

Canonical SMILES: CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C=C2)C

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0206

(E)-3-[3,5-dimethoxy-4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal

Canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC=O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0207

(E)-4-Acetyloxy caffeic acid

Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)C=CC(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0208

(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one

Canonical SMILES: COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0209

(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one

Canonical SMILES: CC(C)C(=C)CCC(=CCCC(=O)C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0210

(E)-beta-Damascone

Canonical SMILES: CC=CC(=O)C1=C(CCCC1(C)C)C

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0211

(E)-Ethyl 3-(4-hydroxyphenyl)acrylate

Canonical SMILES: CCOC(=O)C=CC1=CC=C(C=C1)O

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0212

(E)-p-coumaroylagmatine(1+)

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)NCCCC[NH+]=C(N)N)O

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0215

(R)-(-)-2-Aminobutane

Canonical SMILES: CCC(C)N

Class: Organonitrogen compounds

Disease: AD, Epilepsy

PCNDIDOT0216

(R)-(-)-2-Butanol

Canonical SMILES: CCC(C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0217

(R)-(-)-3-Methyl-2-butanol

Canonical SMILES: CC(C)C(C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0218

(R)-(-)-4-Penten-2-ol

Canonical SMILES: CC(CC=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0219

(R)-(-)-alpha-Phellandrene

Canonical SMILES: CC1=CCC(C=C1)C(C)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0220

(R)-(+)-1-Phenyl-1-propanol

Canonical SMILES: CCC(C1=CC=CC=C1)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0221

(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate

Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

Class: Naphthalenes

Disease: AD

PCNDIDOT0222

(R)-1-Methyl-5-(1-methylvinyl)cyclohexene

Canonical SMILES: CC1=CCCC(C1)C(=C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0223

(R)-2,6-Dihydroxy-2-(4-hydroxybenzyl)-4-methoxybenzofuran-3(2H)-one

Canonical SMILES: COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O

Class: Aurone flavonoids

Disease: AD, Epilepsy

PCNDIDOT0224

(R)-3-Hydroxybutyric acid

Canonical SMILES: CC(CC(=O)O)O

Class: Hydroxy acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0225

(R)-4-Methoxydalbergione

Canonical SMILES: COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2

Class: Neoflavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0227

(R)-butane-1,3-diol

Canonical SMILES: CC(CCO)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0230

(R)-Juziphine

Canonical SMILES: CN1CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O

Class: Isoquinolines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0231

(R)-Lavandulol

Canonical SMILES: CC(=CCC(CO)C(=C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0233

(r)-Mandelic acid

Canonical SMILES: C1=CC=C(C=C1)C(C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0236

(R)-Meranzin

Canonical SMILES: CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0237

(R)-N-Methylcoclaurine

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC

Class: Isoquinolines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0238

(R)-Piperidine-2-carboxylic acid

Canonical SMILES: C1CCNC(C1)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0240

(R,R)-2,3-butanediol

Canonical SMILES: CC(C(C)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0241

(S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione

Canonical SMILES: C1CC2C(=O)NC3=CC=CC=C3C(=O)N2C1

Class: Benzodiazepines

Disease: AD, Epilepsy

PCNDIDOT0242

(S)-1-Pentene-3-ol

Canonical SMILES: CCC(C=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0243

(S)-2-(Methylamino)-3-phenylpropanoic acid hydrochloride

Canonical SMILES: CNC(CC1=CC=CC=C1)C(=O)O.Cl

Class: Carboxylic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0244

(S)-2,3-dimethylpentane

Canonical SMILES: CCC(C)C(C)C

Class: Saturated hydrocarbons

Disease: AD, PD, Epilepsy

PCNDIDOT0245

(S)-2-Ethylhexanoic acid

Canonical SMILES: CCCCC(CC)C(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0246

(S)-2-methylbutanoic acid

Canonical SMILES: CCC(C)C(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0247

(S)-2-Methylbutylamine

Canonical SMILES: CCC(C)CN

Class: Organonitrogen compounds

Disease: AD, Epilepsy

PCNDIDOT0248

(S)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one

Canonical SMILES: CC1(COC(=O)C1O)C

Class: Lactones

Disease: AD, Epilepsy

PCNDIDOT0249

(S)-4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one

Canonical SMILES: CC1(CCCC2(C1=CC(=O)O2)C)C

Class: Benzofurans

Disease: AD, Epilepsy

PCNDIDOT0250

(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0251

(S)-Acetoin

Canonical SMILES: CC(C(=O)C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0252

(S)-bupropion

Canonical SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0253

(S)-Canadine

Canonical SMILES: COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDOT0254

(S)-Cheilanthifoline

Canonical SMILES: COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0255

(S)-cis-Verbenol

Canonical SMILES: CC1=CC(C2CC1C2(C)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0256

(S)-Isosclerone

Canonical SMILES: C1CC(=O)C2=C(C1O)C=CC=C2O

Class: Tetralins

Disease: AD, PD, Epilepsy

PCNDIDOT0258

(S)-Mandelonitrile

Canonical SMILES: C1=CC=C(C=C1)C(C#N)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0259

(S)-Scoulerine

Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0260

(S)-Tetrahydrocolumbamine

Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0261

(S)-tropic acid

Canonical SMILES: C1=CC=C(C=C1)C(CO)C(=O)O

Class: Hydroxy acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0262

(S)-Tryptophan-beta-xanthin

Canonical SMILES: C1C(NC(=CC1=CC=NC(CC2=C[NH2+]C3=CC=CC=C32)C(=O)O)C(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0263

(Z)-2-Methoxycinnamaldehyde

Canonical SMILES: COC1=CC=CC=C1C=CC=O

Class: Cinnamaldehydes

Disease: AD, Epilepsy

PCNDIDOT0264

(Z)-2-Methyl-2-butenoic acid [(E)-3-(4-acetoxy-3-methoxyphenyl)-2-propenyl] ester

Canonical SMILES: CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC

Class: Phenol esters

Disease: AD, Epilepsy

PCNDIDOT0265

(Z)-3,4-Dimethoxycinnamic acid

Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)O)OC

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0266

(Z)-3-butylidene-7-hydroxyphthalide

Canonical SMILES: CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1

Class: Isocoumarans

Disease: AD, Epilepsy

PCNDIDOT0268

(Z)-7-Hexadecenoic acid

Canonical SMILES: CCCCCCCCC=CCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0269

(Z)-9-Pentadecenoic acid

Canonical SMILES: CCCCCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0272

(Z)-gamma-bisabolene

Canonical SMILES: CC1=CCC(=C(C)CCC=C(C)C)CC1

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0273

(Z)-hexadec-11-enoic acid

Canonical SMILES: CCCCC=CCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0274

(Z)-lanceol

Canonical SMILES: CC1=CCC(CC1)C(=C)CCC=C(C)CO

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0280

[(1(10)E,2R,4R)]-2-Methoxy-8,12-epoxygemacra-1(10),7,11-trien-6-one

Canonical SMILES: CC1CC(C=C(CC2=C(C(=CO2)C)C(=O)C1)C)OC

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0281

[(1R,2S,3S,5R,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] acetate

Canonical SMILES: CC(=O)OC1CC2C(=O)OC(CC2(C3C1C4CC(C3)OC4=O)C)C5=COC=C5

Class: Naphthopyrans

Disease: AD, Epilepsy

PCNDIDOT0283

[(1S,2R,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate

Canonical SMILES: CC(=O)OC1(C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0289

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aR,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxy

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0290

[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)OC4C(C(C(CO4)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)OC)OC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0291

[(3aS,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate

Canonical SMILES: CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)CO)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0292

[(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate

Canonical SMILES: CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0294

[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C)(C)C)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0295

[(4E)-1beta-Hydroxy-1-methyl-7-isopropyl-1,2,3,3aalpha,4,5,6,8abeta-octahydroazulene-4-ylidene]methanesulfonic acid

Canonical SMILES: CC(C)C1=CC2C(CCC2(C)O)C(=CS(=O)(=O)O)CC1

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0297

[(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0298

[(6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

Canonical SMILES: CC1CCC2C(C3=C(C(=O)CC13C2(C)C)C)OC(=O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0300

[(9R,10R)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate

Canonical SMILES: CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C

Class: Tannins

Disease: AD

PCNDIDOT0301

[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

Canonical SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0303

[6]-Gingerdiol 3,5-diacetate

Canonical SMILES: CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0304

[8,8-Dimethyl-9-(2-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate

Canonical SMILES: CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0305

1-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Canonical SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O

Class: Pyrimidine nucleosides

Disease: AD, Epilepsy

PCNDIDOT0306

1-(2,4,5-Trimethoxyphenyl)propan-2-one

Canonical SMILES: CC(=O)CC1=CC(=C(C=C1OC)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0307

1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)propan-1-one

Canonical SMILES: CCC(=O)C1=C(C(=C(C(=C1O)C)OC)C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0309

1-(2-Methoxypropan-2-yl)-4-methylbenzene

Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0310

1(3H)-Isobenzofuranone, 3-butyl-4-hydroxy-

Canonical SMILES: CCCCC1C2=C(C=CC=C2O)C(=O)O1

Class: Benzofurans

Disease: AD, PD, Epilepsy

PCNDIDOT0311

1-(3-Hydroxy-4-methoxyphenyl)ethanone

Canonical SMILES: CC(=O)C1=CC(=C(C=C1)OC)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0312

1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC=C(C=C2)O)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0313

1-(4-Hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

Canonical SMILES: COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=C2C=CC(=C4)O

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0314

1-(9H-pyrido[3,4-b]indol-1-yl)ethanone

Canonical SMILES: CC(=O)C1=NC=CC2=C1NC3=CC=CC=C23

Class: Harmala alkaloids

Disease: AD, Epilepsy

PCNDIDOT0315

1,1,4,4-Tetraphenyl-2-butyne-1,4-diol

Canonical SMILES: C1=CC=C(C=C1)C(C#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0316

1,1,6-Trimethyltetralin

Canonical SMILES: CC1=CC2=C(C=C1)C(CCC2)(C)C

Class: Tetralins

Disease: AD, PD, Epilepsy

PCNDIDOT0317

1,1,9,9a-Tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one

Canonical SMILES: CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0318

1,1-Dimethoxy-2-methylpropane

Canonical SMILES: CC(C)C(OC)OC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0319

1,1-Dimethoxyethane

Canonical SMILES: CC(OC)OC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0320

1,2,3,4-Tetrahydro-1,6,8-trimethylnaphthalene

Canonical SMILES: CC1CCCC2=CC(=CC(=C12)C)C

Class: Tetralins

Disease: AD, PD, Epilepsy

PCNDIDOT0321

1,2,3,7-Tetramethylindole

Canonical SMILES: CC1=C2C(=CC=C1)C(=C(N2C)C)C

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0322

1,2,3-Trimethoxybenzene

Canonical SMILES: COC1=C(C(=CC=C1)OC)OC

Class: Phenol ethers

Disease: AD, Epilepsy

PCNDIDOT0324

1,2-Dibenzoylethane

Canonical SMILES: C1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=CC=C2

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0325

1,2-Dihydro-1,5,8-trimethylnaphthalene

Canonical SMILES: CC1CC=CC2=C(C=CC(=C12)C)C

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0326

1,2-Dihydrotanshinquinone

Canonical SMILES: CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0327

1,2-Propanediol, 3-methoxy-, (S)-

Canonical SMILES: COCC(CO)O

Class: Glycerolipids

Disease: AD, Epilepsy

PCNDIDOT0328

1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

Canonical SMILES: CC1(C2CCC(O1)(C=C2)C)C

Class: Pyrans

Disease: AD, PD, Epilepsy

PCNDIDOT0329

1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde

Canonical SMILES: CC1=C(CC(CC1)(C)C=O)C

Class: Organic oxides

Disease: AD, Epilepsy

PCNDIDOT0330

1,3,5,6-Tetrahydroxyxanthone

Canonical SMILES: C1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0331

1,3,6-Trihydroxy-2,5,7-trimethoxy-9H-xanthene-9-one

Canonical SMILES: COC1=C(C(=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0332

1,3,6-Trihydroxy-2-methylanthracene-9,10-dione

Canonical SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0333

1,3,8-Trimethylnaphthalene

Canonical SMILES: CC1=C2C(=CC(=CC2=CC=C1)C)C

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0334

1,3-Benzenediol, 5-(7-((2E)-3,7-dimethyl-2,6-octadienyl)-6-methoxy-2-benzofuranyl)-

Canonical SMILES: CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)C)C

Class: 2-arylbenzofuran flavonoids

Disease: AD, Epilepsy

PCNDIDOT0335

1,3-Benzodioxol-5-ol, methylcarbamate

Canonical SMILES: CNC(=O)OC1=CC2=C(C=C1)OCO2

Class: Benzodioxoles

Disease: AD, Epilepsy

PCNDIDOT0336

1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-

Canonical SMILES: COC1=CC(=CC2=C1OCO2)C=O

Class: Benzodioxoles

Disease: AD, Epilepsy

PCNDIDOT0337

1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene

Canonical SMILES: C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O

Class:

Disease: AD

PCNDIDOT0338

1,3-Butadiene

Canonical SMILES: C=CC=C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0339

1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-

Canonical SMILES: CC1=CCC(C=CCC(=CCC1)C)(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0340

1,4a-Dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

Canonical SMILES: CC1CCCC2(C1CCC3=C2C=CC(=C3)C(C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0341

1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Canonical SMILES: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0342

1,4-Butanediol

Canonical SMILES: C(CCO)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0343

1,4-Cineole

Canonical SMILES: CC(C)C12CCC(O1)(CC2)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0345

1,4-Dihydroxyanthraquinone

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0346

1,4-Dimethoxy-2,3-dimethylbenzene

Canonical SMILES: CC1=C(C=CC(=C1C)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0347

1,5,15-Tri-O-methylmorindol

Canonical SMILES: COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)OC

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0348

1,5,5,6-Tetramethyl-1,3-cyclohexadiene

Canonical SMILES: CC1C(=CC=CC1(C)C)C

Class: Unsaturated hydrocarbons

Disease: AD, PD, Epilepsy

PCNDIDOT0349

1,5,6-Trimethoxyphenanthrene-2,7-diol

Canonical SMILES: COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0350

1,5-Anhydro-D-glucitol

Canonical SMILES: C1C(C(C(C(O1)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0351

1,6-(2-Oxoindoline-3,3-diyltrimethylene)-2-methyl-4(1H)-oxo-5,6-dihydronicotinic acid

Canonical SMILES: CC1=C(C(=O)CC2N1C3(CCC2)C4=CC=CC=C4NC3=O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0352

1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-

Canonical SMILES: CC(=CCCC(=CCCC(C)(C=C)O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0353

1,6-Dihydroxy-2,4-dimethoxyanthraquinone

Canonical SMILES: COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)O)OC

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0354

1,6-Dihydroxy-3,7-dimethoxyxanthone

Canonical SMILES: COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0355

1,6-Dihydroxyeriolanolide

Canonical SMILES: CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCO

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0356

1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene

Canonical SMILES: CC1(C2CCC1(C(=C2)C=C)C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0357

1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

Canonical SMILES: CC1(C2CCC1(C(C2)O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0358

1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one

Canonical SMILES: COC1=C(C=CC(=C1)C=CC=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0359

1,7-Bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

Canonical SMILES: C1=CC(=CC=C1CCC(=O)C=CC=CC2=CC=C(C=C2)O)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0360

1,7-Dimethoxynaphthalene

Canonical SMILES: COC1=CC2=C(C=CC=C2OC)C=C1

Class: Naphthalenes

Disease: AD, PD, Epilepsy

PCNDIDOT0361

1,7-Dimethyl-9,10-dihydrophenanthrene-2,6-diol

Canonical SMILES: CC1=CC2=C(C=C1O)C3=C(CC2)C(=C(C=C3)O)C

Class: Phenanthrenes and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0362

1,7-Diphenyl-4,6-heptadien-3-one

Canonical SMILES: C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0363

1,7-Diphenyl-4-hepten-3-one

Canonical SMILES: C1=CC=C(C=C1)CCC=CC(=O)CCC2=CC=CC=C2

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0364

1,7-Diphenyl-5-hydroxy-4,6-heptadien-3-one

Canonical SMILES: C1=CC=C(C=C1)CCC(=O)C=C(C=CC2=CC=CC=C2)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0365

1,7-Diphenylhept-6-EN-3-OL

Canonical SMILES: C1=CC=C(C=C1)CCC(CCC=CC2=CC=CC=C2)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0366

1,8-Dihydroxy-2,3,4,5-tetramethoxyxanthone

Canonical SMILES: COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0367

1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one

Canonical SMILES: COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0368

1,8-Dimethylnaphthalene

Canonical SMILES: CC1=C2C(=CC=CC2=CC=C1)C

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0370

1-[1-Hydroxy-8-methoxy-3-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0371

10(14)-Guaien-4-ol

Canonical SMILES: CC(C)C1CCC(=C)C2CCC(C2C1)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0372

10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Canonical SMILES: CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDOT0373

10,13-Octadecadienoic acid, methyl ester

Canonical SMILES: CCCCC=CCC=CCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0374

10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane

Canonical SMILES: CC1CCCC2(C1(C(C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0375

10-Dehydrogingerdione

Canonical SMILES: CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0376

10-Gingerdione

Canonical SMILES: CCCCCCCCCC(=O)C=C(CCC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0377

10-Nonadecenoic acid, methyl ester

Canonical SMILES: CCCCCCCCC=CCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0378

10Z,13Z-nonadecadienoic acid

Canonical SMILES: CCCCCC=CCC=CCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0379

11,13-Dimethyl-12-tetradecen-1-ol acetate

Canonical SMILES: CC(CCCCCCCCCCOC(=O)C)C=C(C)C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0380

11,13-Eicosadienoic acid, methyl ester

Canonical SMILES: CCCCCCC=CC=CCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD, Epilepsy, Huntington disease

PCNDIDOT0381

11,14,17-Eicosatrienoic acid

Canonical SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0382

11,14-Eicosadienoic acid

Canonical SMILES: CCCCCC=CCC=CCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0383

11,14-Octadecadienoic acid, methyl ester

Canonical SMILES: CCCC=CCC=CCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0384

11H-Benzo[a]carbazole

Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2NC4=CC=CC=C34

Class: Indoles and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0385

11-Hydroxynoracronycine

Canonical SMILES: CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)C)O)C

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0388

12,13-Dimethoxyibogamine

Canonical SMILES: CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC

Class: Ibogan-type alkaloids

Disease: AD, Epilepsy

PCNDIDOT0389

12,14-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Canonical SMILES: CC12C(CC(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0391

12-beta-(Benzoyloxy)daphnetoxin

Canonical SMILES: CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8

Class: Prenol lipids

Disease: AD

PCNDIDOT0392

12-epi-Teucvin

Canonical SMILES: CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2

Class: Lactones

Disease: AD, Epilepsy

PCNDIDOT0393

12-Hydroxycorynoline

Canonical SMILES: CC12C(C(C3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O)O

Class: Benzophenanthridine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0394

12-Methyltridecanoic acid

Canonical SMILES: CC(C)CCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0395

13-Epimanool

Canonical SMILES: CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0396

13-Hydroxy-9,11-octadecadienoic acid

Canonical SMILES: CCCCCC(C=CC=CCCCCCCCC(=O)O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0397

13-Methoxyibogamine

Canonical SMILES: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC

Class: Ibogan-type alkaloids

Disease: AD, Epilepsy

PCNDIDOT0398

14,17-Octadecadienoic acid, methyl ester

Canonical SMILES: COC(=O)CCCCCCCCCCCCC=CCC=C

Class: Fatty Acyls

Disease: AD, Epilepsy, Huntington disease

PCNDIDOT0399

14-Deoxy-11,12-didehydroandrographolide

Canonical SMILES: CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0400

14-Deoxy-12-methoxyandrographolide

Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC(C3=CCOC3=O)OC)(C)CO)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0401

14-Deoxyandrographolide

Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)CO)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0402

14-Methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol

Canonical SMILES: CN1CCC2=C3C1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5

Class: Cularin alkaloids and derivatives

Disease: AD

PCNDIDOT0403

16-Heptadecynoic acid

Canonical SMILES: C#CCCCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0404

17-Methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;hydrochloride

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.Cl

Class: Protoberberine alkaloids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0405

18alpha,19betaH-Urs-20-ene-3beta,16beta-diol

Canonical SMILES: CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)O)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0406

18-Carbomethoxy-12,13-dimethoxyibogamine

Canonical SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC

Class: Ibogan-type alkaloids

Disease: AD, Epilepsy

PCNDIDOT0407

1alpha-Methyl-4alpha-ethyl-5beta,6-butano-7-[(2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl]-1,2,3abeta,4,5,8bbeta-hexahydro-6H-furo[3,2-e]indole-2-one

Canonical SMILES: CCC1C2CCCCN3C2=C(C=C3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

Class: Stemona alkaloids

Disease: AD, Epilepsy

PCNDIDOT0408

1-Butylidene-8-hydroxy-1H-2-benzopyran-4(3H)-one

Canonical SMILES: CCCC=C1C2=C(C=CC=C2O)C(=O)CO1

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0409

1-Dehydro-[6]-gingerdione

Canonical SMILES: CCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0410

1-Deoxynojirimycin

Canonical SMILES: C1C(C(C(C(N1)CO)O)O)O

Class: Piperidines

Disease: AD, Epilepsy

PCNDIDOT0411

1-Ethylnaphthalene

Canonical SMILES: CCC1=CC=CC2=CC=CC=C21

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0412

1H-1,2,3-Triazol-1-amine, N-[(4-methylphenyl)methylene]-4-phenyl-

Canonical SMILES: CC1=CC=C(C=C1)C=NN2C=C(N=N2)C3=CC=CC=C3

Class: Azoles

Disease: AD, Epilepsy

PCNDIDOT0413

1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-

Canonical SMILES: CC1CC(=O)C2=C1C=CC=C2O

Class: Indanes

Disease: AD, Epilepsy

PCNDIDOT0414

1H-Inden-1-one, 2-diazo-2,3-dihydro-3-methyl-

Canonical SMILES: CC1C2=CC=CC=C2C(=O)C1=[N+]=[N-]

Class: Indenes and isoindenes

Disease: AD, PD, Epilepsy

PCNDIDOT0415

1H-Indole, 3-[4-(1H-indol-3-yl)-2-thiazolyl]-

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0416

1H-Indole-3-acetonitrile, 1-methoxy-

Canonical SMILES: CON1C=C(C2=CC=CC=C21)CC#N

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0417

1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-

Canonical SMILES: COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)O

Class: Naphthopyrans

Disease: AD, Epilepsy

PCNDIDOT0418

1-hydroxy-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione

Canonical SMILES: CC(CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0419

1-Hydroxy-2,3,4,7-tetramethoxyxanthone

Canonical SMILES: COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0420

1-Hydroxy-2,3,5,7-tetramethoxyxanthone

Canonical SMILES: COC1=CC2=C(C(=C1)OC)OC3=CC(=C(C(=C3C2=O)O)OC)OC

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0421

1-Hydroxy-2-methoxyanthraquinone

Canonical SMILES: COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0422

1-Hydroxy-3,5,8-trimethoxyxanthen-9-one

Canonical SMILES: COC1=C2C(=C(C=C1)OC)OC3=CC(=CC(=C3C2=O)O)OC

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0423

1-Hydroxyanthraquinone

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O

Class: Anthracenes

Disease: AD, PD, Epilepsy

PCNDIDOT0424

1-Hydroxybutan-2-one

Canonical SMILES: CCC(=O)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0425

1-Methoxycanthinone

Canonical SMILES: COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43

Class: Indolonaphthyridine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0426

1-Methoxyindole-3-carbaldehyde

Canonical SMILES: CON1C=C(C2=CC=CC=C21)C=O

Class: Indoles and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0427

1-Methoxynaphthalene

Canonical SMILES: COC1=CC=CC2=CC=CC=C21

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0428

1-Methoxyphaseollidin

Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=CC(=C4)O)OC)O)C

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0429

1-methyl-2-[(E)-tridec-8-enyl]quinolin-4-one

Canonical SMILES: CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

Class: Quinolines and derivatives

Disease: AD

PCNDIDOT0430

1-Methyl-2-nonylquinolin-4(1H)-one

Canonical SMILES: CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0431

1-Methyl-2-pentadecyl-4(1H)-quinolone

Canonical SMILES: CCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0432

1-Methyl-2-piperidone

Canonical SMILES: CN1CCCCC1=O

Class: Piperidines

Disease: AD, Epilepsy

PCNDIDOT0433

1-Methyl-2-undecylquinolin-4(1H)-one

Canonical SMILES: CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0434

1-Methyl-3-propan-2-yloxycyclohexane

Canonical SMILES: CC1CCCC(C1)OC(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0435

1-Methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol

Canonical SMILES: CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0436

1-Monolinolenoyl-rac-glycerol

Canonical SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0437

1-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 16-O-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,

Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0439

1-Phenyl-1,2-propanedione

Canonical SMILES: CC(=O)C(=O)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0440

1-Phenylnaphthalene

Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0441

1-Phenyltetrazole-5-thiol

Canonical SMILES: C1=CC=C(C=C1)N2C(=S)N=NN2

Class: Azoles

Disease: AD, Epilepsy

PCNDIDOT0442

1-Pyrrolidino-1-cyclopentene

Canonical SMILES: C1CCN(C1)C2=CCCC2

Class: Pyrrolidines

Disease: AD, Epilepsy

PCNDIDOT0443

1-Vinylcyclohexanol

Canonical SMILES: C=CC1(CCCCC1)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0444

2-((3,4-Dihydroxyphenyl)hydroxymethyl)-2,3-dihydro-7H-pyrano(2,3-g)-1,4-benzodioxin-7-one

Canonical SMILES: C1C(OC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C(C4=CC(=C(C=C4)O)O)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0445

2-({2-[(2-Amino-2-carboxyethyl)amino]-2-carboxyethyl}amino)butanedioic acid

Canonical SMILES: C(C(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDOT0446

2-(1,4-Dihydroxycyclohexyl)acetic acid

Canonical SMILES: C1CC(CCC1O)(CC(=O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0447

2-(1,5-Dimethyl-4-hexenyl)-4-methyl-3-cyclohexen-1-ol

Canonical SMILES: CC1=CC(C(CC1)O)C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0448

2-(1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Canonical SMILES: CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0449

2-(2,3,4-Trihydroxyphenyl)acetonitrile

Canonical SMILES: C1=CC(=C(C(=C1CC#N)O)O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0450

2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

Canonical SMILES: CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)O)O)C(=C)C)C

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0451

2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Canonical SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)O)C

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0452

2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene

Canonical SMILES: CC#CC#CC=C1C=CC2(O1)CCCO2

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0453

2-(2-Hydroxy-4-methylphenyl)propane-1,2,3-triol

Canonical SMILES: CC1=CC(=C(C=C1)C(CO)(CO)O)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0454

2-(2-Hydroxy-5-propylphenyl)-4-propylphenol

Canonical SMILES: CCCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CCC)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0455

2-(2-Isopropylidenehydrazino)-6-methylpyrimidin-4-ol

Canonical SMILES: CC1=CC(=O)NC(=N1)NN=C(C)C

Class: Diazines

Disease: AD, Epilepsy

PCNDIDOT0456

2-(2-Methoxyphenoxy)phenol

Canonical SMILES: COC1=CC=CC=C1OC2=CC=CC=C2O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0457

2-(2-Oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 3-methylbutanoate

Canonical SMILES: CC(C)CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0458

2-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid

Canonical SMILES: CC(C1=CC(=C(C=C1)O)O)(C(=O)O)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0459

2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one

Canonical SMILES: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0460

2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol

Canonical SMILES: COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0461

2-(4-(Methoxymethyl)phenyl)acetic acid

Canonical SMILES: COCC1=CC=C(C=C1)CC(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0462

2-(4-Cyclohexylphenoxy)ethanol

Canonical SMILES: C1CCC(CC1)C2=CC=C(C=C2)OCCO

Class: Phenol ethers

Disease: AD, PD, Epilepsy

PCNDIDOT0463

2(4H)-benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aS)-

Canonical SMILES: CC1CCC2=C(C(=O)OC2C1)C

Class: Benzofurans

Disease: AD, Epilepsy

PCNDIDOT0464

2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile

Canonical SMILES: C1=CC2=C(C(C(=O)N2)CC#N)C(=C1)O

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0465

2-(4-Hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde

Canonical SMILES: COC1=CC(=CC2=C1OC(=C2C=O)C3=CC(=C(C=C3)O)OC)CCCO

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDOT0466

2-(4-Hydroxyphenyl)ethanol

Canonical SMILES: C1=CC(=CC=C1CCO)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0467

2-(4-Hydroxyphenyl)ethyl acetate

Canonical SMILES: CC(=O)OCCC1=CC=C(C=C1)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0468

2-(4-Methylphenyl)propan-2-ol

Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0469

2-(Hydroxymethyl)anthraquinone

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO

Class: Anthracenes

Disease: AD, PD, Epilepsy

PCNDIDOT0470

2-(Methoxycarbonyl)benzoic acid

Canonical SMILES: COC(=O)C1=CC=CC=C1C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0471

2-(Methyldisulfanyl)propane

Canonical SMILES: CC(C)SSC

Class: Organic disulfides

Disease: AD, Epilepsy

PCNDIDOT0472

2,2,2-Triethoxyethanol

Canonical SMILES: CCOC(CO)(OCC)OCC

Class: Organooxygen compounds

Disease: AD

PCNDIDOT0473

2,2,3,3-Tetramethylhexane

Canonical SMILES: CCCC(C)(C)C(C)(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0474

2,2,4-Trimethyl-1-pentanol

Canonical SMILES: CC(C)CC(C)(C)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0475

2,2,4-Trimethylpentane

Canonical SMILES: CC(C)CC(C)(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0476

2,2,6,6-Tetramethyl-4-piperidone

Canonical SMILES: CC1(CC(=O)CC(N1)(C)C)C

Class: Piperidines

Disease: AD, Epilepsy

PCNDIDOT0477

2,2-Dimethylbutane

Canonical SMILES: CCC(C)(C)C

Class: Saturated hydrocarbons

Disease: AD, PD, Epilepsy

PCNDIDOT0478

2,2-Dimethylchroman-6-carboxylic acid

Canonical SMILES: CC1(CCC2=C(O1)C=CC(=C2)C(=O)O)C

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0479

2,2-Dimethylcyclopentylcyclohexane

Canonical SMILES: CC1(CCCC1C2CCCCC2)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0480

2,2-Dimethylpentane

Canonical SMILES: CCCC(C)(C)C

Class: Saturated hydrocarbons

Disease: AD, PD, Epilepsy

PCNDIDOT0481

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)

Canonical SMILES: CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0482

2,2'-Pyridylisatogen tosylate

Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0483

2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

Canonical SMILES: C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O

Class: Tropones

Disease: AD, Epilepsy

PCNDIDOT0485

2,3,4,7-Tetramethoxyphenanthrene

Canonical SMILES: COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0486

2,3,4-Trimethyl-5-phenyloxazolidine

Canonical SMILES: CC1C(OC(N1C)C)C2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0487

2,3,4-Trimethylhexane

Canonical SMILES: CCC(C)C(C)C(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0488

2,3,4-Trimethylpentane

Canonical SMILES: CC(C)C(C)C(C)C

Class: Saturated hydrocarbons

Disease: AD, PD, Epilepsy

PCNDIDOT0489

2,3,5,6-Tetramethylphenol

Canonical SMILES: CC1=CC(=C(C(=C1C)O)C)C

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0490

2,3,5,6-Tetramethylpyrazine

Canonical SMILES: CC1=C(N=C(C(=N1)C)C)C

Class: Diazines

Disease: AD, Epilepsy

PCNDIDOT0491

2,3,5-Trimethylhexane

Canonical SMILES: CC(C)CC(C)C(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0492

2,3,6,7-Tetrahydroxyxanthone

Canonical SMILES: C1=C2C(=CC(=C1O)O)OC3=CC(=C(C=C3C2=O)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0493

2,3,8-Tri-O-methylellagic acid

Canonical SMILES: COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC

Class: Tannins

Disease: AD, Epilepsy

PCNDIDOT0495

2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one

Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O

Class: Benzopyrans

Disease: AD, PD, Epilepsy

PCNDIDOT0496

2,3-Dihydro-5-methylfuran

Canonical SMILES: CC1=CCCO1

Class: Dihydrofurans

Disease: AD, Epilepsy

PCNDIDOT0497

2,3-Dihydro-6,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one

Canonical SMILES: COC1=CC=C(C=C1)C2COC3=CC(=C(C=C3C2=O)O)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0498

2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC(CO)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0499

2,3-Dimethoxy-2-methylbutane

Canonical SMILES: CC(C(C)(C)OC)OC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0500

2,3-Dimethyl-1-pentene

Canonical SMILES: CCC(C)C(=C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0501

2,3-Dimethyl-2,3-diphenylbutane

Canonical SMILES: CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2

Class: Stilbenes

Disease: AD, PD, Epilepsy

PCNDIDOT0502

2,3-Dimethyl-2-pentene

Canonical SMILES: CCC(=C(C)C)C

Class: Unsaturated hydrocarbons

Disease: AD, PD, Epilepsy

PCNDIDOT0503

2,3-Dimethyl-3-pentanol

Canonical SMILES: CCC(C)(C(C)C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0504

2,3-Dimethylheptane

Canonical SMILES: CCCCC(C)C(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0505

2,3-Dimethylhexane

Canonical SMILES: CCCC(C)C(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0506

2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone

Canonical SMILES: CC1=C(C(CCC1=O)(C)C)CCC(=O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0507

2,4,5-Trimethoxybenzaldehyde

Canonical SMILES: COC1=CC(=C(C=C1C=O)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0508

2,4,5-Trimethoxybenzoic acid

Canonical SMILES: COC1=CC(=C(C=C1C(=O)O)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0509

2,4,6-Trimethylanisole

Canonical SMILES: CC1=CC(=C(C(=C1)C)OC)C

Class: Phenol ethers

Disease: AD, PD, Epilepsy

PCNDIDOT0510

2,4,7-Trimethoxy-9,10-dihydrophenanthrene

Canonical SMILES: COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)OC

Class: Phenanthrenes and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0511

2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol

Canonical SMILES: COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)C=CC3=CC=CC=C3)CC4=CC=C(C=C4)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0513

2,4-Dihydroxy-5-methoxybenzophenone

Canonical SMILES: COC1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0514

2',4'-Dihydroxy-6'-methoxyacetophenone

Canonical SMILES: CC(=O)C1=C(C=C(C=C1OC)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0515

2',4'-Dihydroxyacetophenone

Canonical SMILES: CC(=O)C1=C(C=C(C=C1)O)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0516

2,4-Dihydroxybenzoic acid

Canonical SMILES: C1=CC(=C(C=C1O)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0517

2,4-Dimethoxybenzyl alcohol

Canonical SMILES: COC1=CC(=C(C=C1)CO)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0518

2,4-Dimethyl-2,4-pentanediol

Canonical SMILES: CC(C)(CC(C)(C)O)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0519

2,4-Dimethyl-2-pentanol

Canonical SMILES: CC(C)CC(C)(C)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0520

2,4-Dimethyl-2-pentene

Canonical SMILES: CC(C)C=C(C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0521

2,4-Dimethyl-3-hexanone

Canonical SMILES: CCC(C)C(=O)C(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0522

2,4-Dimethylcinnamic acid

Canonical SMILES: CC1=CC(=C(C=C1)C=CC(=O)O)C

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0523

2,4-Dimethylheptane

Canonical SMILES: CCCC(C)CC(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0524

2,4-Dimethylhexane

Canonical SMILES: CCC(C)CC(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0525

2,4-Dimethylpentane

Canonical SMILES: CC(C)CC(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0526

2,4-Hexadiene, 3,4-dimethyl-, (E,Z)-

Canonical SMILES: CC=C(C)C(=CC)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0527

2,5,5-Trimethyl-1,6-heptadiene

Canonical SMILES: CC(=C)CCC(C)(C)C=C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0528

2,5,5-Trimethyl-1-hexene

Canonical SMILES: CC(=C)CCC(C)(C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0529

2',5,6-Trihydroxy-7,8-dimethoxyflavone

Canonical SMILES: COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0530

2,5-Cyclohexadiene, 1,4-diethyl-1,4-dimethyl-

Canonical SMILES: CCC1(C=CC(C=C1)(C)CC)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0531

2,5-Dibutylfuran

Canonical SMILES: CCCCC1=CC=C(O1)CCCC

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0533

2,5-Dihydroxybenzoic acid

Canonical SMILES: C1=CC(=C(C=C1O)C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0534

2,5-Dimethoxybenzyl alcohol

Canonical SMILES: COC1=CC(=C(C=C1)OC)CO

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0535

2,5-Dimethyl-1,5-hexadiene-3,4-diol

Canonical SMILES: CC(=C)C(C(C(=C)C)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0536

2,5-Dimethyl-1-propyl-1H-pyrrole

Canonical SMILES: CCCN1C(=CC=C1C)C

Class: Pyrroles

Disease: AD, Epilepsy

PCNDIDOT0537

2,6,10,14,18-Pentamethyl-2,6,10,14,18-eicosapentaene

Canonical SMILES: CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0539

2,6,6-Trimethyl-2-cyclohexene-1,4-dione

Canonical SMILES: CC1=CC(=O)CC(C1=O)(C)C

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0540

2,6,6-Trimethylcyclohexa-2,4-dienone

Canonical SMILES: CC1=CC=CC(C1=O)(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0541

2,6-Diethylpyridine

Canonical SMILES: CCC1=NC(=CC=C1)CC

Class: Pyridines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0542

2',6'-Dihydroxyacetophenone

Canonical SMILES: CC(=O)C1=C(C=CC=C1O)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0543

2,6-Dihydroxybenzoic acid

Canonical SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0544

2',6'-Dimethoxy-4'-hydroxyacetophenone

Canonical SMILES: CC(=O)C1=C(C=C(C=C1OC)O)OC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0545

2,6-dimethoxy-9H-carbazole-3-carbaldehyde

Canonical SMILES: COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)OC)C=O

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0546

2,6-Dimethoxybenzoic acid

Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0547

2,6-Dimethoxyhydroquinone

Canonical SMILES: COC1=CC(=CC(=C1O)OC)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0548

2,6-Dimethoxyphenol

Canonical SMILES: COC1=C(C(=CC=C1)OC)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0549

2,6-Dimethyl-5,7-octadien-2-ol

Canonical SMILES: CC(=CCCC(C)(C)O)C=C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0550

2,6-Dimethylcyclohexanol

Canonical SMILES: CC1CCCC(C1O)C

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0552

2,6-Dimethylnaphthalene

Canonical SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0553

2,6-Dimethylquinoline

Canonical SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0554

2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one

Canonical SMILES: CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0555

2,6-DI-Tert-butylphenol

Canonical SMILES: CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0556

2,6-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,7-dimethyl-

Canonical SMILES: CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0557

2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-

Canonical SMILES: C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O

Class: Indoles and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0558

2,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (Z,E)-

Canonical SMILES: CC1=CCC(=C(C)C)C(=O)C=C(CCC1)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0559

2,7-Dihydrohomoerysotrine

Canonical SMILES: COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC

Class: Erythrina alkaloids

Disease: AD, Epilepsy

PCNDIDOT0560

2,7-Phenanthrenediol, 4-ethenyl-9,10-dihydro-1,8-dimethyl-

Canonical SMILES: CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C=C)O

Class: Phenanthrenes and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0561

2-[(1R)-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]ethanol

Canonical SMILES: C1CC(=C(C1CCO)CO)CO

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0562

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

Canonical SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0563

2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

Canonical SMILES: CC1(CCC(O1)C(C)(C)O)C=C

Class: Tetrahydrofurans

Disease: AD, Epilepsy

PCNDIDOT0565

2-[(3r,5s,8r)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

Canonical SMILES: CC1CCC(CC2=C1CCC2C)C(C)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0567

2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;hydron;dichloride

Canonical SMILES: [H+].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-].[Cl-]

Class: Diazines

Disease: AD, Epilepsy

PCNDIDOT0568

2-[4,7-Di(ethylidene)-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]acetic acid

Canonical SMILES: CC=C1CCC2C(C1)C(CCC2=CC)CC(=O)O

Class:

Disease: AD, Epilepsy

PCNDIDOT0570

24-Methylenecycloartanol

Canonical SMILES: CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

Class: Steroids and steroid derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0571

2-Acetoxyfuranodiene

Canonical SMILES: CC1=CCC2=C(CC(=CCC1)C)OC(=C2C)OC(=O)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0572

2-Acridinecarboxylic acid

Canonical SMILES: C1=CC=C2C(=C1)C=C3C=C(C=CC3=N2)C(=O)O

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0573

2-Amino-N-methylbenzamide

Canonical SMILES: CNC(=O)C1=CC=CC=C1N

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0574

2-Anthraquinonecarboxylic acid, 4-hydroxy-

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)C(=O)O)O

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0575

2-Benzo[1,3]dioxol-5-yl-5,7-dimethoxy-chroman

Canonical SMILES: COC1=CC2=C(CCC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0576

2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-

Canonical SMILES: CC(C)C1CCC(C=C1)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0577

2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, cis-

Canonical SMILES: CC1=CCC(CC1OC(=O)C)C(=C)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0578

2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel-

Canonical SMILES: CC1=CC(C(CC1)C(C)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0579

2-Cyclohexen-1-one, 2-(1-hydroxy-1-methylethyl)-5-methyl-, (5R)-

Canonical SMILES: CC1CC=C(C(=O)C1)C(C)(C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0580

2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)-

Canonical SMILES: CC1CC=C(C(=O)C1)C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0581

2-Cyclohexen-1-one, 6-methyl-3-(1-methylethyl)-

Canonical SMILES: CC1CCC(=CC1=O)C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0582

2-Decene-4,6-diyne-1-ol acetate

Canonical SMILES: CCCC#CC#CC=CCOC(=O)C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0583

2'-Deoxyuridine

Canonical SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O

Class: Pyrimidine nucleosides

Disease: AD, Epilepsy

PCNDIDOT0585

2-Ethoxy-1-propanol

Canonical SMILES: CCOC(C)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0588

2-Ethylbutyric acid

Canonical SMILES: CCC(CC)C(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0589

2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 9,10-dihydro-9-hydroxy-8,8-dimethyl-, (R)-

Canonical SMILES: CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0590

2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl-2-butenyl)-

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C

Class: Coumarins and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0591

2H-Cyclopropa[a]naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-

Canonical SMILES: CC1CCCC2=CC(=O)C3C(C12C)C3(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0592

2-Hepten-4-one, 6-(2-hydroxy-4-methylphenyl)-2-methyl-

Canonical SMILES: CC1=CC(=C(C=C1)C(C)CC(=O)C=C(C)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0594

2-Hydroxy-1,4-naphthoquinone

Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=O)C2=O)O

Class: Naphthalenes

Disease: AD, PD, Epilepsy

PCNDIDOT0595

2-Hydroxy-1,5-dimethoxydibenzo[cd,f]indol-4(5H)-one

Canonical SMILES: COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3N(C2=O)OC)O

Class: Aristolactams

Disease: AD, Epilepsy

PCNDIDOT0596

2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

Canonical SMILES: CC1(C2CC1C(C(=O)C2)(C)O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0597

2-Hydroxy-3-methylanthraquinone

Canonical SMILES: CC1=CC2=C(C=C1O)C(=O)C3=CC=CC=C3C2=O

Class: Anthracenes

Disease: AD, PD, Epilepsy

PCNDIDOT0598

2-Hydroxy-4-methoxybenzaldehyde

Canonical SMILES: COC1=CC(=C(C=C1)C=O)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0599

2'-Hydroxy-5'-methylacetophenone

Canonical SMILES: CC1=CC(=C(C=C1)O)C(=O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0600

2-Hydroxy-6-(12-phenyldodecyl)benzoic acid

Canonical SMILES: C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0601

2-Hydroxy-6-methoxybenzoic acid

Canonical SMILES: COC1=CC=CC(=C1C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0602

2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde

Canonical SMILES: COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0603

2'-Hydroxyacetophenone

Canonical SMILES: CC(=O)C1=CC=CC=C1O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0604

2-Hydroxybenzaldehyde oxime

Canonical SMILES: C1=CC=C(C(=C1)C=NO)O

Class: Phenols

Disease: AD

PCNDIDOT0605

2-Hydroxybenzyl benzoate

Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0606

2-Hydroxychalcone

Canonical SMILES: C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Epilepsy

PCNDIDOT0607

2-Hydroxycinnamic acid

Canonical SMILES: C1=CC=C(C(=C1)C=CC(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0608

2'-Hydroxyformononetin

Canonical SMILES: COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0609

2-Hydroxyfuranodiene

Canonical SMILES: CC1=CCC2=C(CC(=CC(C1)O)C)OC=C2C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0610

2'-Hydroxymollugin

Canonical SMILES: CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C

Class: Naphthopyrans

Disease: AD, Epilepsy

PCNDIDOT0611

2-Hydroxyphenethyl alcohol

Canonical SMILES: C1=CC=C(C(=C1)CCO)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0612

2-Hydroxyphenylacetic acid

Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0613

2-Isobutyl-3-methoxypyrazine

Canonical SMILES: CC(C)CC1=NC=CN=C1OC

Class: Diazines

Disease: AD, Epilepsy

PCNDIDOT0614

2-Isopropenyl-1-methyl-4-(1-methylethylidene)-1-vinylcyclohexane

Canonical SMILES: CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0615

2-Isopropoxyethanol

Canonical SMILES: CC(C)OCCO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0616

2-Isopropyl-2,5-dimethylcyclohexanone

Canonical SMILES: CC1CCC(C(=O)C1)(C)C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0617

2-Isopropyl-3-methoxypyrazine

Canonical SMILES: CC(C)C1=NC=CN=C1OC

Class: Diazines

Disease: AD, Epilepsy

PCNDIDOT0618

2-Isopropyl-3-methyl-2-cyclohexen-1-one

Canonical SMILES: CC1=C(C(=O)CCC1)C(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0619

2-Isopropyl-5-methylanisole

Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0620

2-Isopropyl-8-methylphenanthrene-3,4-dione

Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3)C(C)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0621

2-Isopropylnaphthalene

Canonical SMILES: CC(C)C1=CC2=CC=CC=C2C=C1

Class: Naphthalenes

Disease: AD, PD, Epilepsy

PCNDIDOT0622

2-Linoleoylglycerol

Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0623

2-Methoxy-3-methylanthracene-9,10-dione

Canonical SMILES: CC1=CC2=C(C=C1OC)C(=O)C3=CC=CC=C3C2=O

Class: Anthracenes

Disease: AD, Epilepsy

PCNDIDOT0624

2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD

PCNDIDOT0625

2-Methoxy-4-propylphenol

Canonical SMILES: CCCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0626

2-Methoxy-4-vinylphenol

Canonical SMILES: COC1=C(C=CC(=C1)C=C)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0627

2-Methoxy-9,10-dihydrophenanthrene-4,5-diol

Canonical SMILES: COC1=CC2=C(C(=C1)O)C3=C(CC2)C=CC=C3O

Class: Phenanthrenes and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0628

2-Methoxycinnamic acid

Canonical SMILES: COC1=CC=CC=C1C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0629

2-Methoxyfuranodiene

Canonical SMILES: CC1=CCC2=C(CC(=CC(C1)OC)C)OC=C2C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0630

2-Methoxyphenethylamine

Canonical SMILES: COC1=CC=CC=C1CCN

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0631

2-Methyl-1,3-pentadiene

Canonical SMILES: CC=CC(=C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0632

2-Methyl-1-naphthol

Canonical SMILES: CC1=C(C2=CC=CC=C2C=C1)O

Class: Naphthalenes

Disease: AD, PD, Epilepsy

PCNDIDOT0633

2-Methyl-1-phenylpropan-2-ol

Canonical SMILES: CC(C)(CC1=CC=CC=C1)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0634

2-Methyl-2-butene

Canonical SMILES: CC=C(C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0635

2-Methyl-3-buten-1-ol

Canonical SMILES: CC(CO)C=C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0636

2-Methyl-3-buten-2-OL

Canonical SMILES: CC(C)(C=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0637

2-Methyl-3-heptanone

Canonical SMILES: CCCCC(=O)C(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0638

2-Methyl-3-pentanone

Canonical SMILES: CCC(=O)C(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0639

2-Methyl-4-heptanone

Canonical SMILES: CCCC(=O)CC(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0641

2-Methyl-6-hepten-3-ol

Canonical SMILES: CC(C)C(CCC=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0642

2-Methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

Canonical SMILES: CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0643

2-Methylbut-2-en-1-ol

Canonical SMILES: CC=C(C)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0644

2-Methylenecyclopentanol

Canonical SMILES: C=C1CCCC1O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0645

2-Methylheptane

Canonical SMILES: CCCCCC(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0646

2-Methylhexane

Canonical SMILES: CCCCC(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0647

2-Methylhexanoic acid

Canonical SMILES: CCCCC(C)C(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0648

2-Methyl-N-phenylmaleimide

Canonical SMILES: CC1=CC(=O)N(C1=O)C2=CC=CC=C2

Class: Pyrrolines

Disease: AD, PD, Epilepsy

PCNDIDOT0649

2-Methylpentane

Canonical SMILES: CCCC(C)C

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0650

2-Methylquinolin-6-ol

Canonical SMILES: CC1=NC2=C(C=C1)C=C(C=C2)O

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0651

2-Monoolein

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO

Class: Glycerolipids

Disease: AD, Epilepsy

PCNDIDOT0652

2-Naphthalenecarboxamide, 7-bromo-N-(2-methoxyphenyl)-3-(phosphonooxy)-

Canonical SMILES: COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)OP(=O)(O)O

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0653

2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv., [2R-(2alpha,4aalpha,8abeta)]-

Canonical SMILES: CC1C=CCC2(C1CC(C=C2)C(C)(C)O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0654

2-Nitrobenzoic acid

Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0655

2-Octen-4-ol

Canonical SMILES: CCCCC(C=CC)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0656

2'-O-Methylisoliquiritigenin

Canonical SMILES: COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=C(C=C2)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Epilepsy

PCNDIDOT0657

2-Oxostenine

Canonical SMILES: CCC1C2CCCCN3C2C(CC3=O)C4C1OC(=O)C4C

Class: Stemona alkaloids

Disease: AD, Epilepsy

PCNDIDOT0658

2-Pentanone

Canonical SMILES: CCCC(=O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0659

2-Pentanoylbenzoic acid

Canonical SMILES: CCCCC(=O)C1=CC=CC=C1C(=O)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0661

2-Phenyl-2-butenal

Canonical SMILES: CC=C(C=O)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0662

2-Phenyl-5H-indeno[1,2-b]pyridine

Canonical SMILES: C1C2=C(C3=CC=CC=C31)N=C(C=C2)C4=CC=CC=C4

Class: Pyridines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0664

2-Phenylisoquinoline

Canonical SMILES: C1C2=CC=CC=C2C=CN1C3=CC=CC=C3

Class: Organonitrogen compounds

Disease: AD, Epilepsy

PCNDIDOT0665

2-Phenylpropionic acid

Canonical SMILES: CC(C1=CC=CC=C1)C(=O)O

Class: Phenylpropanoic acids

Disease: AD, Epilepsy

PCNDIDOT0666

2-Phenyltetradecane

Canonical SMILES: CCCCCCCCCCCCC(C)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0667

2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-

Canonical SMILES: C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO

Class: Benzodioxanes

Disease: AD, Epilepsy

PCNDIDOT0668

2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-

Canonical SMILES: COC1=C(C=CC(=C1)C=CC=O)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0669

2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, methyl ester, cis

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0670

2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2,3-dihydroxypropyl ester, (E)-

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OCC(CO)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDOT0671

2-tert-Butyl-4-methoxyphenol

Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)OC)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0672

2-tert-Butyltoluene

Canonical SMILES: CC1=CC=CC=C1C(C)(C)C

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0673

2-Tetradecenoic acid

Canonical SMILES: CCCCCCCCCCCC=CC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0674

2-Vinyl-4H-1,3-dithiine

Canonical SMILES: C=CC1SCC=CS1

Class: Dithiins

Disease: AD, Epilepsy

PCNDIDOT0675

3-(2-Amino-4,6-dioxo-3,5-dihydropteridin-7-yl)-2-hydroxyprop-2-enoic acid

Canonical SMILES: C(=C(C(=O)O)O)C1=NC2=C(C(=O)NC(=N2)N)NC1=O

Class: Pteridines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0676

3-(2-Hydroxy-4-methoxy-phenyl)-acrylic acid

Canonical SMILES: COC1=CC(=C(C=C1)C=CC(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0677

3-(2-Hydroxyphenyl)propanoate

Canonical SMILES: C1=CC=C(C(=C1)CCC(=O)[O-])O

Class: Phenylpropanoic acids

Disease: AD, Epilepsy

PCNDIDOT0678

3-(2-Hydroxyphenyl)propanoic acid

Canonical SMILES: C1=CC=C(C(=C1)CCC(=O)O)O

Class: Phenylpropanoic acids

Disease: AD, PD, Epilepsy

PCNDIDOT0679

3-(2-Hydroxyphenyl)quinazolin-4(3H)-one

Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O

Class: Diazanaphthalenes

Disease: AD, PD, Epilepsy

PCNDIDOT0680

3-(3,4-Dihydroxyphenyl)acrylic acid 2-(beta-D-glucopyranosyloxy)benzyl ester

Canonical SMILES: C1=CC=C(C(=C1)COC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0681

3-(3,4-Dihydroxyphenyl)propionic acid

Canonical SMILES: C1=CC(=C(C=C1CCC(=O)O)O)O

Class: Phenylpropanoic acids

Disease: AD, PD, Epilepsy

PCNDIDOT0682

3-(3-Hydroxyphenyl)propanoic acid

Canonical SMILES: C1=CC(=CC(=C1)O)CCC(=O)O

Class: Phenylpropanoic acids

Disease: AD, Epilepsy

PCNDIDOT0683

3-(3-methylbut-2-enylidene)-1H-indol-2-one

Canonical SMILES: CC(=CC=C1C2=CC=CC=C2NC1=O)C

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0684

3-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium

Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

Class: Diazines

Disease: AD

PCNDIDOT0685

3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropyl benzoate

Canonical SMILES: COC1=C(C=CC(=C1)CC(=O)COC(=O)C2=CC=CC=C2)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0686

3-(4-Hydroxy-3-methoxyphenyl)propionic acid

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)O)O

Class: Phenylpropanoic acids

Disease: AD, PD, Epilepsy

PCNDIDOT0687

3-(4-Hydroxyphenyl)propionitrile

Canonical SMILES: C1=CC(=CC=C1CCC#N)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0688

3,2',4',6'-Tetrahydroxy-4,3'-dimethoxy chalcone

Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)O)OC)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, Epilepsy

PCNDIDOT0690

3,3',4',5,6,7,8-Heptamethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0691

3,3',4',5,8-Pentahydroxyflavone

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=CC(=C3O2)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0693

3,3,5-Trimethylheptane

Canonical SMILES: CCC(C)CC(C)(C)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0694

3,3,6-Trimethylhepta-1,5-dien-4-one

Canonical SMILES: CC(=CC(=O)C(C)(C)C=C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0695

3,3-Dimethyl-1-pentene

Canonical SMILES: CCC(C)(C)C=C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0696

3,3-Dimethylacrylic acid

Canonical SMILES: CC(=CC(=O)O)C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0697

3,3-Dimethylbutylamine

Canonical SMILES: CC(C)(C)CCN

Class: Organonitrogen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0698

3,3-Dimethylcyclohexanol

Canonical SMILES: CC1(CCCC(C1)O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0699

3,3-Dimethylhexane

Canonical SMILES: CCCC(C)(C)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0700

3,3-Dimethylpentane

Canonical SMILES: CCC(C)(C)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0701

3,3'-Di-O-methylellagic acid

Canonical SMILES: COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O

Class: Tannins

Disease: AD, Epilepsy

PCNDIDOT0702

3',4',5',3,5,6,7-Heptamethoxyflavone

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0703

3,4,5,6-Tetrahydroxyxanthone

Canonical SMILES: C1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0704

3',4',5,7-Tetramethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0705

3,4,5-Trimethoxybenzaldehyde

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0706

3,4,5-Trimethoxycinnamic acid, (Z)-

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0707

3,4,5-Trimethoxytoluene

Canonical SMILES: CC1=CC(=C(C(=C1)OC)OC)OC

Class: Phenol ethers

Disease: AD, PD, Epilepsy

PCNDIDOT0708

3,4,6,7-Tetrahydroxyxanthone

Canonical SMILES: C1=CC(=C(C2=C1C(=O)C3=CC(=C(C=C3O2)O)O)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0709

3,4-Dicaffeoylquinic acid

Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0710

3,4-Dihydro-3-(4-methoxyphenyl)-2H-1-benzopyran-6,7-diol

Canonical SMILES: COC1=CC=C(C=C1)C2CC3=CC(=C(C=C3OC2)O)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0711

3,4-Dihydrocoumarin

Canonical SMILES: C1CC(=O)OC2=CC=CC=C21

Class: 3,4-dihydrocoumarins

Disease: AD, PD, Epilepsy

PCNDIDOT0712

3',4'-Dihydroxyacetophenone

Canonical SMILES: CC(=O)C1=CC(=C(C=C1)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0713

3,4-Dihydroxybenzaldehyde

Canonical SMILES: C1=CC(=C(C=C1C=O)O)O

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0714

3,4-Dihydroxybenzoate

Canonical SMILES: C1=CC(=C(C=C1C(=O)O)O)[O-]

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0715

3,4-Dihydroxybenzoic acid

Canonical SMILES: C1=CC(=C(C=C1C(=O)O)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0716

3,4-Dimethoxybenzaldehyde

Canonical SMILES: COC1=C(C=C(C=C1)C=O)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0717

3,4-Dimethoxybenzoic acid

Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0718

3,4-Dimethoxyphenol

Canonical SMILES: COC1=C(C=C(C=C1)O)OC

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0719

3,4-Dimethoxytoluene

Canonical SMILES: CC1=CC(=C(C=C1)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0720

3,4-Dimethyl-2-hexanone

Canonical SMILES: CCC(C)C(C)C(=O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0721

3,5,7-Trihydroxychromone

Canonical SMILES: C1=C(C=C2C(=C1O)C(=O)C(=CO2)O)O

Class: Benzopyrans

Disease: AD

PCNDIDOT0722

3,5-Diformyl-2,4-dihydroxy-6-methylbenzoic acid

Canonical SMILES: CC1=C(C(=C(C(=C1C(=O)O)O)C=O)O)C=O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0723

3,5-Dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Canonical SMILES: C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0724

3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0725

3,5-Dihydroxy-4-methoxybenzoic acid

Canonical SMILES: COC1=C(C=C(C=C1O)C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0726

3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Canonical SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0727

3,5-Dihydroxybenzoic acid

Canonical SMILES: C1=C(C=C(C=C1O)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0728

3,5-Dimethoxytoluene

Canonical SMILES: CC1=CC(=CC(=C1)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0729

3,5-Dimethyl-4-methoxybenzoic acid

Canonical SMILES: CC1=CC(=CC(=C1OC)C)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0730

3,5-Dimethylbenzaldehyde

Canonical SMILES: CC1=CC(=CC(=C1)C=O)C

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0732

3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one

Canonical SMILES: CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0733

3,6-Dimethylphenanthrene

Canonical SMILES: CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0734

3,7,11-Trimethyl-dodeca-2,4,6,10-tetraenal

Canonical SMILES: CC(=CCCC(=CC=CC(=CC=O)C)C)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0735

3,7,11-Trimethyldodeca-2,6,10-trienyl acetate

Canonical SMILES: CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0736

3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)-

Canonical SMILES: CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0737

3,7-Dimethyl-1,7-octadien-3-ol

Canonical SMILES: CC(=C)CCCC(C)(C=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0738

3,7-Dimethyloct-6-en-3-ol

Canonical SMILES: CCC(C)(CCC=C(C)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0739

3,7-Di-O-methylquercetin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0740

3,9,10-Trimethoxypterocarpan

Canonical SMILES: COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)OC)OC

Class: Isoflavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0741

3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

Canonical SMILES: CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C

Class:

Disease: AD, PD, Epilepsy

PCNDIDOT0742

3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT0743

3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0744

3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate

Canonical SMILES: CC1C(C2C(CC(=C1CCCOC(=O)C)C)OC(=O)C2=C)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0745

3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0746

3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one

Canonical SMILES: C1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1

Class: Diazanaphthalenes

Disease: AD, Epilepsy

PCNDIDOT0747

3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0749

3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

Canonical SMILES: CC(C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0750

3-Acetyl-4-hydroxybenzoic acid

Canonical SMILES: CC(=O)C1=C(C=CC(=C1)C(=O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0752

3beta-Hydroxyatractylon

Canonical SMILES: CC1=COC2=C1CC3C(=C)C(CCC3(C2)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0753

3-Butenoic acid, ethyl ester

Canonical SMILES: CCOC(=O)CC=C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0754

3-Carene

Canonical SMILES: CC1=CCC2C(C1)C2(C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0755

3-Desmethylcolchicine

Canonical SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O

Class: Tropones

Disease: AD, Epilepsy

PCNDIDOT0756

3-Ethoxy-4,5-dihydroxy-benzoic acid

Canonical SMILES: CCOC1=CC(=CC(=C1O)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0757

3-Ethoxy-4-methoxybenzoic acid

Canonical SMILES: CCOC1=C(C=CC(=C1)C(=O)O)OC

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0758

3-Ethoxy-4-methoxyphenol

Canonical SMILES: CCOC1=C(C=CC(=C1)O)OC

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0759

3-Ethyl-1,4-hexadiene

Canonical SMILES: CCC(C=C)C=CC

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0760

3-Ethyl-3-methylheptane

Canonical SMILES: CCCCC(C)(CC)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0761

3-Ethyl-7-hydroxyphthalide

Canonical SMILES: CCC1C2=C(C(=CC=C2)O)C(=O)O1

Class: Benzofurans

Disease: AD, Epilepsy

PCNDIDOT0762

3-Ethylhexane

Canonical SMILES: CCCC(CC)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0763

3-Ethylpentane

Canonical SMILES: CCC(CC)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0765

3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-

Canonical SMILES: CC1CC2C(CC(=O)C3=COC(=C23)C1=O)C(C)C

Class: Benzofurans

Disease: AD, Epilepsy

PCNDIDOT0766

3-Hydroxy-10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Canonical SMILES: CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C

Class: Steroids and steroid derivatives

Disease: AD, Epilepsy

PCNDIDOT0767

3-Hydroxy-2',4',7-trimethoxyflavone

Canonical SMILES: COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=C(C=C(C=C3)OC)OC)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0768

3-Hydroxy-3',4',5,7-tetramethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC

Class: Flavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0769

3-Hydroxy-4-methoxybenzoic acid

Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0770

3'-Hydroxy-4'-O-methylglabridin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)OC)O)O)C

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0771

3-Hydroxybenzaldehyde

Canonical SMILES: C1=CC(=CC(=C1)O)C=O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0772

3-Hydroxycinnamic acid

Canonical SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0773

3-Hydroxyflavone

Canonical SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0774

3-Hydroxytanshinone

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)C)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0775

3-Isopropyl-6-methylpyrocatechol

Canonical SMILES: CC1=C(C(=C(C=C1)C(C)C)O)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0776

3'-Methoxy-[6]-Gingerdiol 3,5-diacetate

Canonical SMILES: CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)OC(=O)C

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0777

3-methoxy-1H-quinazoline-2,4-dione

Canonical SMILES: CON1C(=O)C2=CC=CC=C2NC1=O

Class: Diazanaphthalenes

Disease: AD, Epilepsy

PCNDIDOT0778

3-Methoxy-4-propoxybenzaldehyde

Canonical SMILES: CCCOC1=C(C=C(C=C1)C=O)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0779

3-Methoxycinnamic acid

Canonical SMILES: COC1=CC=CC(=C1)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0780

3'-Methoxydaidzein

Canonical SMILES: COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0782

3'-Methoxyglabridin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0783

3-Methoxytyramine-betaxanthin

Canonical SMILES: COC1=C(C=CC(=C1)CCN=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0784

3-Methyl-1-(3-methylfuran-2-yl)butan-1-one

Canonical SMILES: CC1=C(OC=C1)C(=O)CC(C)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0785

3-Methyl-2-butanone

Canonical SMILES: CC(C)C(=O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0786

3-Methyl-2-buten-1-OL

Canonical SMILES: CC(=CCO)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0787

3-Methyl-3,4-divinylcyclohexene

Canonical SMILES: CC1(C=CCCC1C=C)C=C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0788

3-Methyl-3-buten-1-OL

Canonical SMILES: CC(=C)CCO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0789

3-Methyl-3-buten-2-one

Canonical SMILES: CC(=C)C(=O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0790

3-Methyl-4-phenyl-3-buten-2-one

Canonical SMILES: CC(=CC1=CC=CC=C1)C(=O)C

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0791

3-Methyl-9H-carbazole

Canonical SMILES: CC1=CC2=C(C=C1)NC3=CC=CC=C32

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0792

3-Methylcoumarin

Canonical SMILES: CC1=CC2=CC=CC=C2OC1=O

Class: Coumarins and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0793

3-Methylene-1,5,5-trimethylcyclohexene

Canonical SMILES: CC1=CC(=C)CC(C1)(C)C

Class: Unsaturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0794

3-Methylheptane

Canonical SMILES: CCCCC(C)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0795

3-Methylhexane

Canonical SMILES: CCCC(C)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0796

3-Methylpentane

Canonical SMILES: CCC(C)CC

Class: Saturated hydrocarbons

Disease: AD, Epilepsy

PCNDIDOT0797

3-O-Acetyloleanolic acid

Canonical SMILES: CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0798

3-O-Caffeoylshikimic acid

Canonical SMILES: C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDOT0799

3'-O-Methylorobol

Canonical SMILES: COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0800

3-O-Methylquercetin

Canonical SMILES: COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0801

3'-O-Methyltaxifolin

Canonical SMILES: COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT0802

3-p-Coumaroylquinic acid

Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0803

3-Pentanol

Canonical SMILES: CCC(CC)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0804

3-Phenyldecane

Canonical SMILES: CCCCCCCC(CC)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0805

3-Phenylhexane

Canonical SMILES: CCCC(CC)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0806

3-Phenylpropionate

Canonical SMILES: C1=CC=C(C=C1)CCC(=O)[O-]

Class: Phenylpropanoic acids

Disease: AD, Epilepsy

PCNDIDOT0807

3-Phenylpropionic acid

Canonical SMILES: C1=CC=C(C=C1)CCC(=O)O

Class: Phenylpropanoic acids

Disease: AD, Epilepsy

PCNDIDOT0808

3-Stearoyl-sn-glycerol

Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

Class: Glycerolipids

Disease: AD, Epilepsy

PCNDIDOT0809

4-(3-Methyl-2-butenyl)-1H-indole

Canonical SMILES: CC(=CCC1=C2C=CNC2=CC=C1)C

Class: Indoles and derivatives

Disease: AD, Epilepsy

PCNDIDOT0810

4-(3-Oxobutyl)phenyl acetate

Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)OC(=O)C

Class: Phenol esters

Disease: AD, PD, Epilepsy

PCNDIDOT0811

4-(4-Ethylphenyl)benzoic acid

Canonical SMILES: CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0812

4,17(20)-(cis)-Pregnadiene-3,16-dione

Canonical SMILES: CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

Class:

Disease: AD, Epilepsy

PCNDIDOT0813

4,4-Dimethyl-2-cyclopenten-1-one

Canonical SMILES: CC1(CC(=O)C=C1)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0814

4,5,12-Trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

Canonical SMILES: CC12C(C=CC3(C1C(C45C3CC(C(C4)(C(=C)C5)O)O)C(=O)O)OC2=O)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0815

4',5,7-Trimethoxyflavone

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0816

4',5-Dihydroxy-3',5',6,7-tetramethoxyflavone

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0817

4',5-Dihydroxy-3'-methoxy-7-(beta-D-glucopyranosyloxy)flavanone

Canonical SMILES: COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0818

4',5-Dihydroxyflavone

Canonical SMILES: C1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0819

4,6,7-Trimethoxy-5-methylcoumarin

Canonical SMILES: CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0820

4,7-Dihydroxy-5-methoxy-6-methyl-8-formylflavan

Canonical SMILES: CC1=C(C(=C2C(=C1OC)C(CC(O2)C3=CC=CC=C3)O)C=O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0821

4,7-Dimethyltetral-1-one

Canonical SMILES: CC1CCC(=O)C2=C1C=CC(=C2)C

Class: Tetralins

Disease: AD, PD, Epilepsy

PCNDIDOT0822

4,8-Dimethylquinoline

Canonical SMILES: CC1=C2C(=CC=C1)C(=CC=N2)C

Class: Quinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0823

4,9-Dimethoxy-1-vinyl-beta-carboline

Canonical SMILES: COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C

Class: Harmala alkaloids

Disease: AD, Epilepsy

PCNDIDOT0824

4-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

Canonical SMILES: CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0825

4-[(3aR,7aS)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate

Canonical SMILES: CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0826

4a,5-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

Canonical SMILES: CC1CCC=C2C1(CC(CC2)C(=C)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0827

4-Acetoxycinnamic acid

Canonical SMILES: CC(=O)OC1=CC=C(C=C1)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0828

4-Allyl-2,6-dimethoxyphenol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)CC=C

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0831

4-Amino-2-oxo-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid

Canonical SMILES: C1C(=O)OC2=CC=CC=C2C1(C(=O)O)N

Class: 3,4-dihydrocoumarins

Disease: AD, Epilepsy

PCNDIDOT0833

4-Amino-D-phenylalanine

Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)N

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0834

4-Carvomenthenol

Canonical SMILES: CC1=CCC(CC1)(C(C)C)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0835

4-Cinnamoylmussatioside

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)OC4C(C(C(CO4)O)O)O)OC(=O)C=CC5=CC=CC=C5

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0836

4'-Demethylpodophyllotoxin

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

Class: Lignan lactones

Disease: AD, Epilepsy

PCNDIDOT0837

4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one

Canonical SMILES: CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0839

4-Ethyl-2-methoxyphenol

Canonical SMILES: CCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0840

4-Ethylphenetole

Canonical SMILES: CCC1=CC=C(C=C1)OCC

Class: Phenol ethers

Disease: AD, PD, Epilepsy

PCNDIDOT0841

4-Formyl-2-methoxyphenyl acetate

Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)C=O)OC

Class: Phenol esters

Disease: AD, PD, Epilepsy

PCNDIDOT0842

4-Guanidinobutyric acid

Canonical SMILES: C(CC(=O)O)CN=C(N)N

Class: Carboxylic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0843

4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0844

4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-

Canonical SMILES: CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0846

4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-

Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O

Class: Flavonoids

Disease: AD

PCNDIDOT0847

4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)-

Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0848

4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)OC)OC)OC

Class: Aporphines

Disease: AD, PD, Epilepsy

PCNDIDOT0849

4-Heptanone

Canonical SMILES: CCCC(=O)CCC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0850

4-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Canonical SMILES: CC12CCCC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0851

4-Hydroxy-2,4'-dimethoxychalcone

Canonical SMILES: COC1=CC=C(C=C1)C(=O)C=CC2=C(C=C(C=C2)O)OC

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Epilepsy

PCNDIDOT0852

4-Hydroxy-2-butanone

Canonical SMILES: CC(=O)CCO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0853

4-Hydroxy-2-methoxybenzoic acid

Canonical SMILES: COC1=C(C=CC(=C1)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0854

4'-Hydroxy-3'-methoxycinnamaldehyde

Canonical SMILES: [HH].CC(=O)C=CC1=CC(=C(C=C1)O)OC

Class:

Disease: AD, PD, Epilepsy

PCNDIDOT0856

4-Hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

Canonical SMILES: CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT0857

4-Hydroxy-4-methylcyclohexanone

Canonical SMILES: CC1(CCC(=O)CC1)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0858

4-Hydroxybutanoic acid

Canonical SMILES: C(CC(=O)O)CO

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0859

4-Hydroxycinnamic acid

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0860

4-Hydroxycoumarin

Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=O)O2)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0861

4-Hydroxyhomopterocarpin

Canonical SMILES: COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4O)OC

Class: Isoflavonoids

Disease: AD, PD, Epilepsy

PCNDIDOT0862

4-Hydroxynicotinic acid

Canonical SMILES: C1=CNC=C(C1=O)C(=O)O

Class: Pyridines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0863

4-Hydroxyphenylacetic acid

Canonical SMILES: C1=CC(=CC=C1CC(=O)O)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0864

4-Hydroxystrychnine

Canonical SMILES: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=C5C(=CC=C7)O

Class: Strychnos alkaloids

Disease: AD, Epilepsy

PCNDIDOT0865

4'-Hydroxywogonin

Canonical SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0866

4-Isopropyl-2-cyclohexenone

Canonical SMILES: CC(C)C1CCC(=O)C=C1

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0867

4-Isopropyl-3-methylphenol

Canonical SMILES: CC1=C(C=CC(=C1)O)C(C)C

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0869

4-Isopropylbenzoic acid

Canonical SMILES: CC(C)C1=CC=C(C=C1)C(=O)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0871

4-Methoxy-4-methyl-2-pentanone

Canonical SMILES: CC(=O)CC(C)(C)OC

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0872

4'-Methoxyacetophenone

Canonical SMILES: CC(=O)C1=CC=C(C=C1)OC

Class: Organooxygen compounds

Disease: AD, PD, Epilepsy

PCNDIDOT0874

4-Methoxybenzoic acid

Canonical SMILES: COC1=CC=C(C=C1)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0875

4-Methoxycinnamic acid

Canonical SMILES: COC1=CC=C(C=C1)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, Epilepsy

PCNDIDOT0876

4-Methoxycyclohexanol

Canonical SMILES: COC1CCC(CC1)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0877

4-Methoxymaackiain

Canonical SMILES: COC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0878

4-Methoxyphenylacetone

Canonical SMILES: CC(=O)CC1=CC=C(C=C1)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0879

4-Methyl-2-hexanone

Canonical SMILES: CCC(C)CC(=O)C

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0880

4-Methyl-5,6,7,8-tetrahydroquinoline

Canonical SMILES: CC1=C2CCCCC2=NC=C1

Class: Quinolines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0881

4-Methylenemiltirone

Canonical SMILES: CC(C)C1=CC2=C(C3=C(C=C2)C(=C)CCC3)C(=O)C1=O

Class: Prenol lipids

Disease: AD, PD, Epilepsy

PCNDIDOT0882

4-Methylphenanthrene

Canonical SMILES: CC1=C2C(=CC=C1)C=CC3=CC=CC=C32

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0884

4'-Methylpinosylvin

Canonical SMILES: CC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O

Class: Stilbenes

Disease: AD, PD, Epilepsy

PCNDIDOT0885

4-Prenylresveratrol

Canonical SMILES: CC(=CCC1=C(C=C(C=C1O)C=CC2=CC=C(C=C2)O)O)C

Class: Stilbenes

Disease: AD, PD, Epilepsy

PCNDIDOT0886

4-Propenyl-2,6-dimethoxyphenol

Canonical SMILES: CC=CC1=CC(=C(C(=C1)OC)O)OC

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0888

4-tert-Butylanisole

Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0889

4-tert-Butylcatechol

Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0890

4-tert-Butylphenol

Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)O

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0891

4-tert-Butylthiophenol

Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0892

5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide

Canonical SMILES: CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2

Class: Benzodioxoles

Disease: AD, PD, Epilepsy

PCNDIDOT0893

5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-en-1-ol

Canonical SMILES: CC(=CCCC1(C2CC3C1(C3C2)C)C)CO

Class: Prenol lipids

Disease: AD, PD, Huntington disease

PCNDIDOT0894

5-(2-Hydroxyethyl)-2-methoxyphenol

Canonical SMILES: COC1=C(C=C(C=C1)CCO)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0895

5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

Canonical SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

Class: Biotin and derivatives

Disease: AD, Epilepsy

PCNDIDOT0896

5-(3,4-Methylenedioxyphenyl)pentanoic acid

Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CCCCC(=O)O

Class: Benzodioxoles

Disease: AD, Epilepsy

PCNDIDOT0897

5-(4-Hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

Canonical SMILES: COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O

Class: Furanoid lignans

Disease: AD

PCNDIDOT0898

5-(7-Methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)-1,3-benzodioxole

Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4

Class: 2-arylbenzofuran flavonoids

Disease: AD, Epilepsy

PCNDIDOT0899

5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol

Canonical SMILES: CC1=NC=C(C(=C1O)COC)CO

Class: Pyridines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0900

5-(Methoxymethyl)furan-2-carboxylic acid

Canonical SMILES: COCC1=CC=C(O1)C(=O)O

Class: Furans

Disease: AD, Epilepsy

PCNDIDOT0901

5,10-Pentadecadienoic acid, (Z,Z)-

Canonical SMILES: CCCCC=CCCCC=CCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0902

5,2',5'-Trihydroxy-6,7,8-trimethoxyflavone

Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=C(C=CC(=C3)O)O)OC)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0903

5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0904

5,6,7,8-Tetrahydro-13,14-dimethoxy-6,7-dimethylcycloocta[1,2-f:3,4-f']bis[1,3]benzodioxol-5-ol

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)O)OCO5)OC)OC)OCO3

Class: Tannins

Disease: AD, Epilepsy

PCNDIDOT0905

5,6,7,8-Tetrahydro-2,4-dimethylquinoline

Canonical SMILES: CC1=CC(=NC2=C1CCCC2)C

Class: Quinolines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0906

5,6,7,8-Tetramethoxycoumarin

Canonical SMILES: COC1=C(C(=C(C2=C1C=CC(=O)O2)OC)OC)OC

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0907

5,6,7-Trimethoxycoumarin

Canonical SMILES: COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC

Class: Coumarins and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0908

5,6,9-Trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C(CC3C2(CCCC3(C)C)C(=O)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDOT0909

5,6-Methylenedioxy-9-methoxy-7H-dibenzo(de,h)quinoline-7-one

Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=CC5=C(C(=C43)C2=O)OCO5

Class: Isoaporphines

Disease: AD, Epilepsy

PCNDIDOT0910

5,7,2',3'-Tetrahydroxyflavone

Canonical SMILES: C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0911

5,7,2',6'-Tetrahydroxyflavone

Canonical SMILES: C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0912

5,7,3',4',5'-Pentahydroxyflavanone

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0913

5,7,4'-Trihydroxy-6-methoxyflavanone

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0914

5,7,4'-Trihydroxy-8-methoxyflavanone

Canonical SMILES: COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0915

5,7,8,4'-Tetrahydroxy-3-methoxyflavone

Canonical SMILES: COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0916

5,7,8-Trihydroxy-2-methyl-4H-1-benzopyran-4-one

Canonical SMILES: CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0917

5,7,8-Trimethoxycoumarin

Canonical SMILES: COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC

Class: Coumarins and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0918

5,7-Dihydroxy-2-(2-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

Canonical SMILES: CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)C(=C)C)C

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0919

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Canonical SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0920

5,7-Dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-6-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

Canonical SMILES: CC(=CCC(CC1=C(C2=C(C=C1O)OC(CC2=O)C3=C(C=C(C=C3)O)OC)O)C(=C)C)C

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0921

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0922

5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

Class: Flavonoids

Disease: AD

PCNDIDOT0923

5,7-Dihydroxy-3',4',5'-trimethoxyflavone

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0924

5,7-Dihydroxy-3',4'-dimethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0925

5,7-Dihydroxy-4-methylcoumarin

Canonical SMILES: CC1=CC(=O)OC2=CC(=CC(=C12)O)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0926

5,7-Dihydroxychromone

Canonical SMILES: C1=COC2=CC(=CC(=C2C1=O)O)O

Class: Benzopyrans

Disease: AD, Epilepsy

PCNDIDOT0927

5,7-Dihydroxycoumarin

Canonical SMILES: C1=CC(=O)OC2=CC(=CC(=C21)O)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0928

5,7-Dimethoxycoumarin

Canonical SMILES: COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0929

5,7-Dimethoxyflavone

Canonical SMILES: COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0930

5,7-Dimethylquinolin-6-ol

Canonical SMILES: CC1=CC2=C(C=CC=N2)C(=C1O)C

Class: Quinolines and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0931

5,8-Dihydroxy-1,4-naphthoquinone

Canonical SMILES: C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O

Class: Naphthalenes

Disease: AD, Epilepsy

PCNDIDOT0932

5,8-Dihydroxy-2-(2-(4-methoxyphenyl)ethyl)chromone

Canonical SMILES: COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O

Class: Benzopyrans

Disease: AD, PD, Epilepsy

PCNDIDOT0933

5,8-Dihydroxy-6,7-dimethoxyflavone

Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0934

5,8-Tetradecadienoic acid

Canonical SMILES: CCCCCC=CCC=CCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0935

5,9,12-Octadecatrienic acid

Canonical SMILES: CCCCCC=CCC=CCCC=CCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Epilepsy

PCNDIDOT0936

5,9,14-Trimethyl-4,12-dioxa-tricyclo[9.3.0.0^3,5^]tetradeca-1(11),8,13-trien-2-one

Canonical SMILES: CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0937

5-[(2R,3R,4S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Canonical SMILES: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C

Class: Furanoid lignans

Disease: AD, Epilepsy

PCNDIDOT0938

5-[(6,7-Dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol

Canonical SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O

Class: Isoquinolines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0939

5-[(E)-3,4-Dihydroxystyryl]-6,7,8,9-tetrahydro-5H-benzocycloheptene-2,3,7-triol

Canonical SMILES: C1CC2=CC(=C(C=C2C(CC1O)C=CC3=CC(=C(C=C3)O)O)O)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0940

5-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol

Canonical SMILES: COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O

Class: Stilbenes

Disease: AD, Epilepsy

PCNDIDOT0941

5-[5-(4-Methoxy-phenyl)-furan-2-ylmethylene]-pyrimidine-2,4,6-trione

Canonical SMILES: COC1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O

Class: Diazines

Disease: AD, Epilepsy

PCNDIDOT0942

5beta-Cholanic acid

Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C

Class: Steroids and steroid derivatives

Disease: AD, Epilepsy

PCNDIDOT0943

5-Ethenyl-1-methylphenanthrene-2,7-diol

Canonical SMILES: CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O

Class: Phenanthrenes and derivatives

Disease: AD, Epilepsy

PCNDIDOT0944

5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Canonical SMILES: CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD

PCNDIDOT0945

5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one

Canonical SMILES: CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD, PD, Epilepsy

PCNDIDOT0946

5-Hydroxy-1,7-diphenyl-3-heptanone

Canonical SMILES: C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=CC=C2)O

Class: Diarylheptanoids

Disease: AD, PD, Epilepsy

PCNDIDOT0947

5-Hydroxy-1,7-diphenylhept-6-en-3-one

Canonical SMILES: C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0948

5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl 3-hydroxy-2,6-dimethoxybenzoate

Canonical SMILES: COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0949

5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Canonical SMILES: C1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0950

5-Hydroxy-2',3',7,8-tetramethoxyflavone

Canonical SMILES: COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0951

5-Hydroxy-3',4',6,7-tetramethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0952

5-Hydroxy-3',4',7-trimethoxyflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0953

5-Hydroxy-3,6,7,4'-tetramethoxyflavone

Canonical SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC

Class: Flavonoids

Disease: AD

PCNDIDOT0954

5-Hydroxy-6,7,3',4'-tetramethoxyisoflavone

Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC)OC

Class: Isoflavonoids

Disease: AD, Epilepsy

PCNDIDOT0955

5-Hydroxy-7,8-dimethoxyflavone

Canonical SMILES: COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0956

5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Canonical SMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0957

5-Hydroxy-7-methoxy-2-phenylchroman-4-one

Canonical SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDOT0960

5-Hydroxymethyl-2-furoic acid, monoTMS

Canonical SMILES: C[Si](C)(C)OC(=O)C1=CC=C(O1)CO

Class: Furans

Disease: AD, Epilepsy

PCNDIDOT0961

5-Hydroxymethylfurfural

Canonical SMILES: C1=C(OC(=C1)C=O)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0962

5-Hydroxytryptophan

Canonical SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

Class: Indoles and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0963

5-Methoxy-1,7-diphenyl-3-heptanone

Canonical SMILES: COC(CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2

Class: Diarylheptanoids

Disease: AD, Epilepsy

PCNDIDOT0965

5-Methoxycanthin-6-one

Canonical SMILES: COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34

Class: Indolonaphthyridine alkaloids

Disease: AD, Epilepsy

PCNDIDOT0966

5-O-Feruloylquinic acid

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0967

5-O-Methylvisamminol

Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC

Class: Benzopyrans

Disease: AD, PD, Epilepsy

PCNDIDOT0968

5-Pentadecylresorcinol

Canonical SMILES: CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O

Class: Phenols

Disease: AD, Epilepsy

PCNDIDOT0969

5-Phenyl-7-methyl-6H-1,4-diazepine-2,3-dicarbonitrile

Canonical SMILES: CC1=NC(=C(N=C(C1)C2=CC=CC=C2)C#N)C#N

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0970

6-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one

Canonical SMILES: CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDOT0971

6-(3-Oxoindolin-2-ylidene) indolo(2,1-b)quinazolin-12-one

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=C3C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)N2

Class: Diazanaphthalenes

Disease: AD, Epilepsy

PCNDIDOT0972

6-(Hydroxymethyl)pyridin-3-ol

Canonical SMILES: C1=CC(=NC=C1O)CO

Class: Pyridines and derivatives

Disease: AD, Epilepsy

PCNDIDOT0973

6,10(14)-Guaiadien-4-ol

Canonical SMILES: CC(C)C1=CC2C(CCC2(C)O)C(=C)CC1

Class: Prenol lipids

Disease: AD

PCNDIDOT0974

6,12-Dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

Canonical SMILES: CC12CC(CC(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0975

6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate

Canonical SMILES: CC1(C2CC=C(C1C2)C(=O)[O-])C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDOT0976

6,7,4'-Trihydroxyisoflavan

Canonical SMILES: C1C(COC2=CC(=C(C=C21)O)O)C3=CC=C(C=C3)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT0977

6,7,4'-Trihydroxyisoflavone

Canonical SMILES: C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT0978

6,7-Dihydro-2-(p-hydroxyphenethyl)-4,7-dimethyl-5H-2-pyrindin-2-ium

Canonical SMILES: CC1CCC2=C1C=[N+](C=C2C)CCC3=CC=C(C=C3)O

Class: Phenols

Disease: AD, PD

PCNDIDOT0979

6,7-Dihydroxy-indan-4-carbaldehyde

Canonical SMILES: C1CC2=C(C1)C(=C(C=C2C=O)O)O

Class: Indanes

Disease: AD, PD

PCNDIDOT0980

6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone

Canonical SMILES: COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC

Class: Benzopyrans

Disease: AD, PD

PCNDIDOT0981

6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1)OC)OC

Class: Tetrahydroisoquinolines

Disease: AD, PD

PCNDIDOT0982

6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one

Canonical SMILES: COC1=C(C=C2C(=C1)CCNC2=O)OC

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDOT0983

6a,12-Didehydrosumatrol

Canonical SMILES: CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT0985

6-Acetonyldihydronitidine

Canonical SMILES: CC(=O)CC1=CC2=C(C3=CC4=C(C=C13)OCO4)N(CC5=CC(=C(C=C52)OC)OC)C

Class: Quinolines and derivatives

Disease: AD

PCNDIDOT0986

6''-Acetylapiin

Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT0987

6-Aminoisoquinoline

Canonical SMILES: C1=CC2=C(C=CN=C2)C=C1N

Class: Quinolines and derivatives

Disease: AD

PCNDIDOT0988

6-Demethoxycapillarisin

Canonical SMILES: C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDOT0989

6-Demethoxytangeretin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDOT0990

6-Deoxyjacareubin

Canonical SMILES: CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C

Class: Benzopyrans

Disease: AD

PCNDIDOT0991

6-Hentriacontanol

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT0992

6-Hepten-3-one, 4-methyl-

Canonical SMILES: CCC(=O)C(C)CC=C

Class: Organooxygen compounds

Disease: AD

PCNDIDOT0993

6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 8-hydroxy-

Canonical SMILES: C1=CC2=C(C(=C1)O)N3C(=O)C=CC4=NC=CC2=C43

Class: Indolonaphthyridine alkaloids

Disease: AD

PCNDIDOT0994

6-Hydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

Canonical SMILES: COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDOT0995

6-Hydroxydihydrodaidzein

Canonical SMILES: C1C(C(=O)C2=CC(=C(C=C2O1)O)O)C3=CC=C(C=C3)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT0996

6-Hydroxyhyoscyamine

Canonical SMILES: CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3

Class: Tropane alkaloids

Disease: AD

PCNDIDOT0997

6-Hydroxykaempferol

Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT0998

6-Hydroxykynurenic acid

Canonical SMILES: C1=CC2=C(C=C1O)C(=O)C=C(N2)C(=O)O

Class: Quinolines and derivatives

Disease: AD

PCNDIDOT0999

6-Hydroxyluteolin

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT1000

6-Isopropyl-1,4-dimethylnaphthalene

Canonical SMILES: CC1=C2C=CC(=CC2=C(C=C1)C)C(C)C

Class: Naphthalenes

Disease: AD

PCNDIDOT1001

6-Methoxy-2-(3-methoxyphenethyl)-4H-1-benzopyran-4-one

Canonical SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC(=CC=C3)OC

Class: Benzopyrans

Disease: AD

PCNDIDOT1002

6-Methoxyflavone

Canonical SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3

Class: Flavonoids

Disease: AD, PD

PCNDIDOT1003

6-Methyl-2-phenylquinoline

Canonical SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3

Class: Quinolines and derivatives

Disease: AD

PCNDIDOT1004

6-Methylheptan-3-ol

Canonical SMILES: CCC(CCC(C)C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDOT1005

6-O-angeloylplenolin

Canonical SMILES: CC=C(C)C(=O)OC1C2C(C(=O)OC2CC(C3C1(C(=O)C=C3)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT1006

6''-O-Malonylgenistin

Canonical SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT1007

7,10-Octadecadienoic acid

Canonical SMILES: CCCCCCCC=CCC=CCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1008

7,10-Octadecadienoic acid, methyl ester

Canonical SMILES: CCCCCCCC=CCC=CCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDOT1009

7,10-Pentadecadiynoic acid

Canonical SMILES: CCCCC#CCC#CCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1010

7,8,4'-Trihydroxyisoflavone

Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDOT1011

7,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one

Canonical SMILES: CC1CCC(=O)C2=C1C(=CC(=C2O)O)C

Class: Tetralins

Disease: AD

PCNDIDOT1012

7,8-Dihydroxyflavone

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT1013

7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

Canonical SMILES: CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C

Class: Lactones

Disease: AD, PD

PCNDIDOT1015

7-[2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid

Canonical SMILES: CCCCCC(C=CC1=C(C(=O)CC1)CCCCCCC(=O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1016

7-Acetoxy-2-methylisoflavone

Canonical SMILES: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3

Class: Isoflavonoids

Disease: AD, PD

PCNDIDOT1017

7-epi-alpha-Selinene

Canonical SMILES: CC1=CCCC2(C1CC(CC2)C(=C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT1018

7-Geranyloxy-6-methoxycoumarin

Canonical SMILES: CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT1019

7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Canonical SMILES: CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C

Class: Flavonoids

Disease: AD

PCNDIDOT1020

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid

Canonical SMILES: CC1=CC(=O)C2=C(C=C(C=C2O1)O)C(=O)O

Class: Benzopyrans

Disease: AD

PCNDIDOT1022

7-Hydroxy-5-methoxy-2-phenyl-chromen-4-one

Canonical SMILES: COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD

PCNDIDOT1023

7-Hydroxy-6-methoxy-4-phenylcoumarin

Canonical SMILES: COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O

Class: Neoflavonoids

Disease: AD

PCNDIDOT1024

7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one

Canonical SMILES: CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC)C3=CC=CC=C3

Class: Isoflavonoids

Disease: AD

PCNDIDOT1025

7-Methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one

Canonical SMILES: COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC

Class: Coumarins and derivatives

Disease: AD

PCNDIDOT1026

7-Methoxy-9,10-dihydrophenanthrene-2,5-diol

Canonical SMILES: COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDOT1027

7-Methoxycoumarin

Canonical SMILES: COC1=CC2=C(C=C1)C=CC(=O)O2

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDOT1028

7-Methyl-Z-tetradecen-1-ol acetate

Canonical SMILES: CCCCCC=CC(C)CCCCCCOC(=O)C

Class: Fatty Acyls

Disease: AD

PCNDIDOT1029

7-Octen-4-OL

Canonical SMILES: CCCC(CCC=C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDOT1030

7-O-Methylaloeresin A

Canonical SMILES: CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDOT1031

7-O-Methyleriodictyol

Canonical SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT1032

7-O-Methylisomucronulatol

Canonical SMILES: COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1

Class: Isoflavonoids

Disease: AD, PD

PCNDIDOT1033

7-O-Methylluteolin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDOT1034

7R,8R-8-Hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene

Canonical SMILES: CC(=C1CCC2(CC(=CC1)CCC2O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT1035

8,11-Eicosadienoic acid, methyl ester

Canonical SMILES: CCCCCCCCC=CCC=CCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD, Huntington disease

PCNDIDOT1036

8,11-Octadecadienoic acid

Canonical SMILES: CCCCCCC=CCC=CCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1037

8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one

Canonical SMILES: CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDOT1038

8-Acetyl-2H-furo[2,3-H]chromen-2-one

Canonical SMILES: CC(=O)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3

Class: Coumarins and derivatives

Disease: AD

PCNDIDOT1039

8-Hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione

Canonical SMILES: CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O

Class: Anthracenes

Disease: AD

PCNDIDOT1040

8-Hydroxy-6-methoxy-3,4-dimethylisochromen-1-one

Canonical SMILES: CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C

Class: Isocoumarins and derivatives

Disease: AD

PCNDIDOT1041

8-Hydroxy-9,10-diisobutyryloxythymol

Canonical SMILES: CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)O

Class: Phenols

Disease: AD

PCNDIDOT1042

8-Hydroxybergapten

Canonical SMILES: COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDOT1043

8-Hydroxycadalene

Canonical SMILES: CC1=C2C(=CC(=CC2=C(C=C1)C(C)C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDOT1044

8-Hydroxypinoresinol

Canonical SMILES: COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O

Class: Furanoid lignans

Disease: AD

PCNDIDOT1045

8-Isopentenyl-kaempferol

Canonical SMILES: CC(C)C=CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O

Class:

Disease: AD

PCNDIDOT1046

8-O-Acetylharpagide

Canonical SMILES: CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDOT1047

8-Octadecenoic acid, methyl ester

Canonical SMILES: CCCCCCCCCC=CCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDOT1048

8-O-methylretusin

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDOT1049

8-Prenyl-5,7,4'-trihydroxyisoflavone

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)[O-])C

Class: Isoflavonoids

Disease: AD

PCNDIDOT1050

8-Prenylnaringenin

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)C

Class: Flavonoids

Disease: AD

PCNDIDOT1051

8Z-eicosenoic acid

Canonical SMILES: CCCCCCCCCCCC=CCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1052

9(10H)-Phenanthrenone

Canonical SMILES: C1C2=CC=CC=C2C3=CC=CC=C3C1=O

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDOT1053

9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-

Canonical SMILES: COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O

Class: Anthracenes

Disease: AD

PCNDIDOT1054

9,10-Anthracenediyl-bis(methylene)dimalonic acid

Canonical SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O

Class: Anthracenes

Disease: AD

PCNDIDOT1055

9,10-Dihydrophenanthrene

Canonical SMILES: C1CC2=CC=CC=C2C3=CC=CC=C31

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDOT1056

9,10-Dioxo-9,10-dihydroanthracene-2-carbaldehyde

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C=O

Class: Anthracenes

Disease: AD, PD

PCNDIDOT1057

9,10-Octadecadienoic acid

Canonical SMILES: CCCCCCCC=C=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1058

9,12,15-Octadecatrienoic acid, methyl ester, (9Z,12Z,15Z)-

Canonical SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDOT1059

9,12-Octadecadienoic acid

Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1060

9-acetoxythymol 3-O-tiglate

Canonical SMILES: CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C(C)COC(=O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDOT1061

9-Aminoacridine

Canonical SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDOT1062

9-Eicosenoic acid

Canonical SMILES: CCCCCCCCCCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1063

9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one

Canonical SMILES: CCOC12CCC3CCCCC3(C1)C(=O)O2

Class: Lactones

Disease: AD

PCNDIDOT1064

9-Ethoxyaristolactone

Canonical SMILES: CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)O2)OCO5

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDOT1065

9-Ethoxyaristololactam

Canonical SMILES: CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5

Class: Aristolactams

Disease: AD

PCNDIDOT1066

9H-Pyrido[3,4-B]indole

Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C=NC=C3

Class: Indoles and derivatives

Disease: AD

PCNDIDOT1067

9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-

Canonical SMILES: COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O

Class: Benzopyrans

Disease: AD

PCNDIDOT1068

9H-Xanthen-9-one, 1-hydroxy-2,3,4,5-tetramethoxy-

Canonical SMILES: COC1=CC=CC2=C1OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC

Class: Benzopyrans

Disease: AD

PCNDIDOT1069

9H-Xanthen-9-one, 2,3,4,7-tetramethoxy-

Canonical SMILES: COC1=CC2=C(C=C1)OC3=C(C(=C(C=C3C2=O)OC)OC)OC

Class: Benzopyrans

Disease: AD

PCNDIDOT1070

9H-Xanthene-2-carboxylic acid

Canonical SMILES: C1C2=CC=CC=C2OC3=C1C=C(C=C3)C(=O)O

Class: Benzopyrans

Disease: AD

PCNDIDOT1071

9-Hydroxy-10,12,15-octadecatrienoic acid

Canonical SMILES: CCC=CCC=CC=CC(CCCCCCCC(=O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1072

9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDOT1073

9-Hydroxyglabratolide

Canonical SMILES: CC1=CC2C(C(C(C(=CCC1)C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD

PCNDIDOT1074

9-Hydroxyoctadeca-10,12-dienoic acid

Canonical SMILES: CCCCCC=CC=CC(CCCCCCCC(=O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDOT1075

9-Hydroxythymol

Canonical SMILES: CC1=CC(=C(C=C1)C(C)CO)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDOT1076

9-Methylene-9H-fluorene

Canonical SMILES: C=C1C2=CC=CC=C2C3=CC=CC=C13

Class: Fluorenes

Disease: AD

PCNDIDOT1077

9-Methylphenanthrene

Canonical SMILES: CC1=CC2=CC=CC=C2C3=CC=CC=C13

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDOT1078

9-Oxofarnesol

Canonical SMILES: CC(=CC(=O)CC(=CCCC(=CCO)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDOT1079

9-Oxoxanthene-4-carboxylic acid

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)C(=O)O

Class: Benzopyrans

Disease: AD

PCNDIDA0001

Abietatriene

Canonical SMILES: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0002

Abrectorin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O

Class: Flavonoids

Disease: AD, PD

PCNDIDA0003

Abrine

Canonical SMILES: CNC(CC1=CNC2=CC=CC=C21)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDA0004

Acacetin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD, Huntington disease

PCNDIDA0005

Acacetin-7-O-beta-D-galactopyranoside

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0006

Acanthoic acid

Canonical SMILES: CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDA0007

Acenaphthene

Canonical SMILES: C1CC2=CC=CC3=C2C1=CC=C3

Class: Naphthalenes

Disease: AD

PCNDIDA0010

Acetic acid cedrol ester

Canonical SMILES: CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDA0011

Acetone cyanohydrin

Canonical SMILES: CC(C)(C#N)O

Class: Organooxygen compounds

Disease: AD

PCNDIDA0012

Acetovanillone

Canonical SMILES: CC(=O)C1=CC(=C(C=C1)O)OC

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDA0013

Acetoxyl oxokadsurane

Canonical SMILES: CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C)OC)OC

Class: Tannins

Disease: AD

PCNDIDA0015

Acetyl-11-keto-beta-boswellic-acid

Canonical SMILES: CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0016

Acetylaconitine

Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0017

Acetylcholine

Canonical SMILES: CC(=O)OCC[N+](C)(C)C

Class: Organonitrogen compounds

Disease: AD, PD, Myasthenia Gravis

PCNDIDA0018

Acetylcorynoline

Canonical SMILES: CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDA0019

Acetylcysteine

Canonical SMILES: CC(=O)NC(CS)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDA0020

Acetyleugenol

Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)CC=C)OC

Class: Phenol esters

Disease: AD, PD

PCNDIDA0021

Aconitine

Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0022

Acoradiene

Canonical SMILES: CC1CCC(C12CCC(=CC2)C)C(=C)C

Class: Unsaturated hydrocarbons

Disease: AD, PD

PCNDIDA0024

Acridine

Canonical SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=N2

Class: Quinolines and derivatives

Disease: AD

PCNDIDA0025

Acteoside

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDA0026

Actinidine

Canonical SMILES: CC1CCC2=C1C=NC=C2C

Class: Pyridines and derivatives

Disease: AD, PD

PCNDIDA0027

Acuminatin

Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDA0028

Adenine

Canonical SMILES: C1=NC2=NC=NC(=C2N1)N

Class: Imidazopyrimidines

Disease: AD

PCNDIDA0029

Adenine deoxyribonucleoside

Canonical SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O

Class: Purine nucleosides

Disease: AD

PCNDIDA0030

Adenosine

Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

Class: Purine nucleosides

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDA0031

Aeginetic acid

Canonical SMILES: CC(=CC(=O)O)C=CC1(C(CCCC1(C)O)(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDA0032

Afrormosin

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDA0033

Afzelin

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDA0034

Agarospirol

Canonical SMILES: CC1CCC=C(C12CCC(C2)C(C)(C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDA0035

Agarotetrol

Canonical SMILES: C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O

Class: Pyrans

Disease: AD

PCNDIDA0037

Agroclavine

Canonical SMILES: CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

Class: Ergoline and derivatives

Disease: AD

PCNDIDA0038

Aiphanol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C(C=C3)C=CC4=CC(=CC(=C4)O)O)CO

Class: Stilbenolignans

Disease: AD

PCNDIDA0039

Ajmaline

Canonical SMILES: CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C

Class: Ajmaline-sarpagine alkaloids

Disease: AD

PCNDIDA0040

Ajoene

Canonical SMILES: C=CCSSC=CCS(=O)CC=C

Class: Sulfoxides

Disease: AD, PD

PCNDIDA0041

Aklavinone

Canonical SMILES: CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O

Class: Naphthacenes

Disease: AD

PCNDIDA0042

Akuammicine

Canonical SMILES: CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC

Class: Strychnos alkaloids

Disease: AD

PCNDIDA0043

Akuammidine

Canonical SMILES: CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC

Class: Macroline alkaloids

Disease: AD

PCNDIDA0044

Alanine

Canonical SMILES: CC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDA0045

Alantolactone

Canonical SMILES: CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0046

Alaternin

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O)O)O)O)C)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0049

Alizarin

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O

Class: Anthracenes

Disease: AD, PD

PCNDIDA0050

Alizarin 1-methyl ether

Canonical SMILES: COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O

Class: Anthracenes

Disease: AD

PCNDIDA0051

Alkannan

Canonical SMILES: CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

Class: Naphthalenes

Disease: AD

PCNDIDA0052

Alkannin beta,beta-dimethylacrylate

Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

Class: Naphthalenes

Disease: AD

PCNDIDA0053

Allantoin

Canonical SMILES: C1(C(=O)NC(=O)N1)NC(=O)N

Class: Azoles

Disease: AD, PD

PCNDIDA0054

Allicin

Canonical SMILES: C=CCSS(=O)CC=C

Class: Thiosulfinic acid esters

Disease: AD, PD

PCNDIDA0055

Alliin

Canonical SMILES: C=CCS(=O)CC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDA0056

Allixin

Canonical SMILES: CCCCCC1=C(C(=O)C(=C(O1)C)OC)O

Class: Pyrans

Disease: AD, PD

PCNDIDA0057

Allocryptopine

Canonical SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3

Class: Protopine alkaloids

Disease: AD, PD

PCNDIDA0059

Alloimperatorin

Canonical SMILES: CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDA0060

Alloisoimperatorin

Canonical SMILES: CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDA0061

Allopurinol

Canonical SMILES: C1=NNC2=C1C(=O)NC=N2

Class: Pyrazolopyrimidines

Disease: AD

PCNDIDA0062

Allyl benzoate

Canonical SMILES: C=CCOC(=O)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDA0063

Allyl cinnamate

Canonical SMILES: C=CCOC(=O)C=CC1=CC=CC=C1

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDA0065

Allyl mercaptan

Canonical SMILES: C=CCS

Class: Allyl sulfur compounds

Disease: AD

PCNDIDA0066

Allyl methyl trisulfide

Canonical SMILES: CSSSCC=C

Class: Organic trisulfides

Disease: AD

PCNDIDA0068

Alnusiin

Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDA0069

Aloe-emodin

Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO

Class: Anthracenes

Disease: AD

PCNDIDA0070

Aloesone

Canonical SMILES: CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O

Class: Benzopyrans

Disease: AD

PCNDIDA0071

alpha-(Hydroxymethyl)serine

Canonical SMILES: C(C(CO)(C(=O)O)N)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDA0072

alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol

Canonical SMILES: CC(C)(C1CCC(=C)CC1)O

Class: Prenol lipids

Disease: AD

PCNDIDA0073

alpha,alpha-Dimethylphenethyl formate

Canonical SMILES: CC(C)(CC1=CC=CC=C1)OC=O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDA0074

alpha1-Sitosterol

Canonical SMILES: CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDA0075

alpha-Amyrin

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0076

alpha-Amyrin palmitate

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0077

alpha-Amyrin-acetate

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0078

alpha-Asarone

Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC

Class: Phenol ethers

Disease: AD, PD

PCNDIDA0079

alpha-Bergamotenol

Canonical SMILES: CC1=CCC2CC1C2(C)CCC=C(C)CO

Class: Prenol lipids

Disease: AD

PCNDIDA0080

alpha-Boswellic acid

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0081

alpha-Calacorene

Canonical SMILES: CC1=CCC(C2=C1C=CC(=C2)C)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0082

alpha-Carotene

Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0083

alpha-Cedrene

Canonical SMILES: CC1CCC2C13CC=C(C(C3)C2(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0084

alpha-Cedrene epoxide

Canonical SMILES: CC1CCC2C13CC(C2(C)C)C4(C(C3)O4)C

Class: Prenol lipids

Disease: AD

PCNDIDA0085

alpha-Chaconine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDA0086

alpha-COLUBRINE

Canonical SMILES: COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5

Class: Strychnos alkaloids

Disease: AD

PCNDIDA0087

alpha-Curcumene

Canonical SMILES: CC1=CC=C(C=C1)C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0088

alpha-Cyperone

Canonical SMILES: CC1=C2CC(CCC2(CCC1=O)C)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0089

alpha-D-fructofuranose

Canonical SMILES: C(C1C(C(C(O1)(CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDA0090

Alpha-d-xylopyranose

Canonical SMILES: C1C(C(C(C(O1)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDA0091

alpha-Elemene

Canonical SMILES: CC(C)C1=CC(=C(C)C)CCC1(C)C=C

Class: Prenol lipids

Disease: AD

PCNDIDA0092

alpha-Eudesmol

Canonical SMILES: CC1=CCCC2(C1CC(CC2)C(C)(C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDA0093

alpha-Farnesene

Canonical SMILES: CC(=CCCC(=CCC=C(C)C=C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0094

alpha-Guaiene

Canonical SMILES: CC1CCC(CC2=C1CCC2C)C(=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0095

alpha-Gurjunene

Canonical SMILES: CC1CCC2C(C2(C)C)C3=C(CCC13)C

Class: Prenol lipids

Disease: AD

PCNDIDA0096

alpha-L-Rhamnose

Canonical SMILES: CC1C(C(C(C(O1)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDA0097

alpha-Mangostin

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C

Class: Benzopyrans

Disease: AD

PCNDIDA0098

alpha-Methylenebenzeneacetic acid

Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDA0099

alpha-Methyl-n-butylshikonin

Canonical SMILES: CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O

Class: Naphthalenes

Disease: AD

PCNDIDA0100

alpha-Patchoulene

Canonical SMILES: CC1CCC23C1CC(C2(C)C)CC=C3C

Class: Prenol lipids

Disease: AD

PCNDIDA0101

alpha-Peroxyachifolide

Canonical SMILES: CC=C(C)C(=O)OC1(C(CC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDA0102

alpha-PINENE

Canonical SMILES: CC1=CCC2CC1C2(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0103

alpha-Sanshool

Canonical SMILES: CC=CC=CC=CCCC=CC(=O)NCC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDA0104

alpha-Sinensal

Canonical SMILES: CC(=CCC=C(C)C=C)CCC=C(C)C=O

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0105

alpha-Spinasterol

Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDA0106

alpha-Terpinene

Canonical SMILES: CC1=CC=C(CC1)C(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0107

Alpha-Terpineol

Canonical SMILES: CC1=CCC(CC1)C(C)(C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0108

alpha-Thujene

Canonical SMILES: CC1=CCC2(C1C2)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0109

alpha-Thujone

Canonical SMILES: CC1C2CC2(CC1=O)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0110

alpha-Tocotrienol

Canonical SMILES: CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0111

alpha-Viniferin

Canonical SMILES: C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDA0112

Alstonerin

Canonical SMILES: CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=CC=CC=C5N4C

Class: Macroline alkaloids

Disease: AD

PCNDIDA0113

Alstovenine

Canonical SMILES: COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3

Class: Yohimbine alkaloids

Disease: AD

PCNDIDA0114

Ambrettolide

Canonical SMILES: C1CCCCOC(=O)CCCCCC=CCCC1

Class: Macrolides and analogues

Disease: AD

PCNDIDA0115

Ambrosin

Canonical SMILES: CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0116

Amentoflavone

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDA0117

Americanol A

Canonical SMILES: C1=CC2=C(C=C1C=CCO)OC(C(O2)C3=CC(=C(C=C3)O)O)CO

Class: Benzodioxanes

Disease: AD

PCNDIDA0119

Ammiol

Canonical SMILES: COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO

Class: Benzopyrans

Disease: AD

PCNDIDA0120

Ammonium glycyrrhizate

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N

Class: Prenol lipids

Disease: AD

PCNDIDA0121

Amurensin E

Canonical SMILES: C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDA0124

Amygdalin

Canonical SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDA0126

Anacardic acid

Canonical SMILES: CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDA0128

Ancovenin

Canonical SMILES: CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC(C(=O)NC(CS1)C(=O)NC(=C)C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N2)CC(C)C)CC5=CC=CC=C5)NC(=O)C(NC(=O)C(NC(=O)C(CSC(C(NC(=O)C(NC(=O)CNC(=O)C(NC3=O)CC(=O)O)CC(=O)N)C(=O)NC(CCCCN)C(=O)O)C)N)C(C)C)CCC(=O)N)CO)CC6=CNC7=CC=CC=C76

Class: Peptidomimetics

Disease: AD

PCNDIDA0129

Andrographin

Canonical SMILES: COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDA0130

Andrographolide

Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O

Class: Lactones

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDA0131

Andrographoside

Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDA0132

Androsin

Canonical SMILES: CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC

Class: Organooxygen compounds

Disease: AD

PCNDIDA0133

Androstane

Canonical SMILES: CC12CCCC1C3CCC4CCCCC4(C3CC2)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDA0134

Anemarrhenasaponin Ia

Canonical SMILES: CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDA0136

Anethole

Canonical SMILES: CC=CC1=CC=C(C=C1)OC

Class: Phenol ethers

Disease: AD, PD

PCNDIDA0137

Angelicin

Canonical SMILES: C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDA0138

Angelicone

Canonical SMILES: CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDA0139

Angelol G

Canonical SMILES: CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDA0141

Angeloylisogomisin O

Canonical SMILES: CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C

Class: Tannins

Disease: AD

PCNDIDA0142

Angustidine

Canonical SMILES: CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDA0145

Anisole

Canonical SMILES: COC1=CC=CC=C1

Class: Phenol ethers

Disease: AD

PCNDIDA0146

Anisomelic acid

Canonical SMILES: CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDA0147

Annomontine

Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=NC(=NC=C4)N

Class: Harmala alkaloids

Disease: AD

PCNDIDA0148

Anonaine

Canonical SMILES: C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5

Class: Aporphines

Disease: AD, PD

PCNDIDA0149

Anthralin

Canonical SMILES: C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O

Class: Anthracenes

Disease: AD

PCNDIDA0150

Anthranilic acid

Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)N

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDA0151

Anthraquinone

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O

Class: Anthracenes

Disease: AD

PCNDIDA0152

Apigenin

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDA0153

Apigenin 7,4'-dimethyl ether

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O

Class: Flavonoids

Disease: AD

PCNDIDA0156

Apiole

Canonical SMILES: COC1=C2C(=C(C(=C1)CC=C)OC)OCO2

Class: Benzodioxoles

Disease: AD, PD

PCNDIDA0157

Apoatropine

Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3

Class: Tropane alkaloids

Disease: AD, PD

PCNDIDA0158

Apocarotenal

Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0159

Apomorphine

Canonical SMILES: CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O

Class: Aporphines

Disease: AD

PCNDIDA0160

Aponorhyoscine

Canonical SMILES: C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDA0161

Aposcopolamin

Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDA0163

Apterin

Canonical SMILES: CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDA0164

Arachidic Acid

Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDA0165

Arachidonic Acid

Canonical SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDA0167

Arborinine

Canonical SMILES: CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O

Class: Quinolines and derivatives

Disease: AD

PCNDIDA0168

Arcapillin

Canonical SMILES: COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0170

Arctigenin

Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC

Class: Furanoid lignans

Disease: AD

PCNDIDA0171

Arctigenin methyl ether

Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC

Class: Furanoid lignans

Disease: AD, PD

PCNDIDA0172

Arctiin

Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

Class: Lignan glycosides

Disease: AD

PCNDIDA0173

Ardisianone

Canonical SMILES: CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C

Class: Fatty Acyls

Disease: AD

PCNDIDA0174

Arecoline

Canonical SMILES: CN1CCC=C(C1)C(=O)OC

Class:

Disease: AD, PD

PCNDIDA0176

Ariskanin A

Canonical SMILES: COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDA0177

Aristolactam BII

Canonical SMILES: COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC

Class: Aristolactams

Disease: AD

PCNDIDA0178

Aristolactam II

Canonical SMILES: C1OC2=C(O1)C3=C4C(=C2)C(=O)NC4=CC5=CC=CC=C53

Class: Aristolactams

Disease: AD

PCNDIDA0179

Aristolochic acid

Canonical SMILES: COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDA0180

Aristolochic acid d

Canonical SMILES: COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDA0181

Aristolochic acid II

Canonical SMILES: C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDA0182

Aristololactam

Canonical SMILES: COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5

Class: Aristolactams

Disease: AD

PCNDIDA0183

Arjunetin

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0184

Armepavine

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDA0185

Arnebinol

Canonical SMILES: CC1=CCC2=C(C=CC(=C2)OCC(=CCC1)C)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDA0186

Arnebinone

Canonical SMILES: CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C

Class: Prenol lipids

Disease: AD

PCNDIDA0187

Arnicolide D

Canonical SMILES: CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDA0188

Aromadendrene

Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CCC2=C

Class: Prenol lipids

Disease: AD

PCNDIDA0189

Aromadendrene oxide 2

Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CCC24CO4

Class: Prenol lipids

Disease: AD

PCNDIDA0190

Aromadendrene, dehydro-

Canonical SMILES: CC1CC=C2C1C3C(C3(C)C)CCC2=C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDA0191

Aromadendrin

Canonical SMILES: C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0192

Artabsin

Canonical SMILES: CC1C2CCC(C3=CCC(=C3C2OC1=O)C)(C)O

Class: Lactones

Disease: AD

PCNDIDA0193

Artecanin

Canonical SMILES: CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O

Class: Prenol lipids

Disease: AD

PCNDIDA0194

Arteglasin A

Canonical SMILES: CC1=C2CC3C(C2C4C(C(C1)OC(=O)C)C(=C)C(=O)O4)(O3)C

Class: Prenol lipids

Disease: AD

PCNDIDA0195

Artemetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDA0196

Artemisiatriene

Canonical SMILES: CC(=C)C=CC(C)(C)C=C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDA0197

Artepillin A

Canonical SMILES: CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C

Class: Coumarans

Disease: AD

PCNDIDA0198

Artepillin C

Canonical SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDA0199

Artocarpetin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0200

Artonin U

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC)C

Class: Flavonoids

Disease: AD

PCNDIDA0201

ar-Turmerone

Canonical SMILES: CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C

Class: Prenol lipids

Disease: AD, PD, Myasthenia Gravis

PCNDIDA0202

Arucadiol

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O

Class: Prenol lipids

Disease: AD

PCNDIDA0204

Ascaridole

Canonical SMILES: CC(C)C12CCC(C=C1)(OO2)C

Class: Dioxanes

Disease: AD, PD

PCNDIDA0205

Ascorbic Acid

Canonical SMILES: C(C(C1C(=C(C(=O)O1)O)O)O)O

Class: Dihydrofurans

Disease: AD

PCNDIDA0206

Ascorbyl palmitate

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDA0207

Asiatic acid

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O

Class: Prenol lipids

Disease: AD, Meningitis, Multiple sclreosis

PCNDIDA0209

Aspalathin

Canonical SMILES: C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDA0210

Asparagine

Canonical SMILES: C(C(C(=O)O)N)C(=O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDA0211

Aspartic Acid

Canonical SMILES: C(C(C(=O)O)N)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, Huntington disease

PCNDIDA0213

Aspergillomarasmine B

Canonical SMILES: C(C(C(=O)O)NCC(C(=O)O)NCC(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDA0214

Asperosid

Canonical SMILES: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDA0215

Asperuloside

Canonical SMILES: CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDA0216

Aspirin

Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDA0218

Astragalin

Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0219

Astraisoflavanin

Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDA0220

Atalantoflavone

Canonical SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDA0223

Atractylenolide I

Canonical SMILES: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C

Class: Naphthofurans

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDA0224

Atractylenolide II

Canonical SMILES: CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C

Class: Prenol lipids

Disease: AD

PCNDIDA0225

Atractylenolide III

Canonical SMILES: CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C

Class: Prenol lipids

Disease: AD, Myasthenia Gravis

PCNDIDA0226

Atractylenolide-II

Canonical SMILES: CC1=C2C(CC3(CCCCC3C2=C)C)OC1=O

Class: Naphthofurans

Disease: AD

PCNDIDA0227

Atractylochromene

Canonical SMILES: CC1=CC(=CC2=C1OC(C=C2)(C)CCC=C(C)C)O

Class: Benzopyrans

Disease: AD

PCNDIDA0228

Atractylon

Canonical SMILES: CC1=COC2=C1CC3C(=C)CCCC3(C2)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0231

Atroscine

Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

Class: Hydroxy acids and derivatives

Disease: AD

PCNDIDA0232

Aucubigenin

Canonical SMILES: C1=COC(C2C1C(C=C2CO)O)O

Class: Prenol lipids

Disease: AD

PCNDIDA0233

Aucubin

Canonical SMILES: C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0234

Aurantiamide acetate

Canonical SMILES: CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDA0235

Aurantio-obtusin

Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O

Class: Anthracenes

Disease: AD

PCNDIDA0236

Auraptene

Canonical SMILES: CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDA0237

Auraptenol

Canonical SMILES: CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDA0238

Aureusidin

Canonical SMILES: C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Aurone flavonoids

Disease: AD

PCNDIDA0239

Auriculoside

Canonical SMILES: COC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0240

Aurin

Canonical SMILES: C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDA0241

Austrobailignan 5

Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4

Class: Dibenzylbutane lignans

Disease: AD, PD

PCNDIDA0242

Avenanthramide E

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDA0243

Avicine

Canonical SMILES: C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3

Class: Quinolines and derivatives

Disease: AD

PCNDIDA0244

Axillarin

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDA0245

Ayanin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDA0246

Azaleatin

Canonical SMILES: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDA0247

Azulene

Canonical SMILES: C1=CC=C2C=CC=C2C=C1

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDB0001

Bacoside A

Canonical SMILES: CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDB0002

Baicalein

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis

PCNDIDB0003

Baicalin

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDB0004

Baimuxinal

Canonical SMILES: CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O

Class: Prenol lipids

Disease: AD

PCNDIDB0006

Ballotetroside

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0007

Balsaminone A

Canonical SMILES: COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O

Class: Naphthofurans

Disease: AD

PCNDIDB0008

Baohuoside I

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDB0009

Baohuoside II

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDB0010

Barbatoside A

Canonical SMILES: CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0011

Barbatoside B

Canonical SMILES: CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)OC

Class: Organooxygen compounds

Disease: AD

PCNDIDB0012

Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-

Canonical SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C

Class: Diazines

Disease: AD

PCNDIDB0013

Bartsioside

Canonical SMILES: C1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0014

Bassic acid

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDB0015

Bavachinin

Canonical SMILES: CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C

Class: Flavonoids

Disease: AD, PD

PCNDIDB0016

Belamcandol A

Canonical SMILES: CCCCC=CCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O

Class: Phenols

Disease: AD, PD

PCNDIDB0017

Belamphenone

Canonical SMILES: C1=CC(=CC=C1C(=O)CC2=CC(=CC(=C2)O)O)O

Class: Stilbenes

Disease: AD

PCNDIDB0019

Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-

Canonical SMILES: COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC

Class: Stilbenes

Disease: AD, PD

PCNDIDB0020

Benzene, 1-butyl-4-methoxy-

Canonical SMILES: CCCCC1=CC=C(C=C1)OC

Class: Phenol ethers

Disease: AD, PD

PCNDIDB0022

Benzeneacetic acid, 4-hydroxy-3-methoxy-, ((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno(5,4-e)-1,3-benzodioxol-5-yl)methyl ester

Canonical SMILES: CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0023

Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-

Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O

Class: Hydroxy acids and derivatives

Disease: AD

PCNDIDB0024

Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-

Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)O)O)O

Class: Phenylpropanoic acids

Disease: AD, PD

PCNDIDB0025

Benzo[1,2-b:3,4-b']difuran-2(3H)-one, 3abeta,4,5,8bbeta-tetrahydro-4alpha,8-dimethyl-3-methylene-4-vinyl-

Canonical SMILES: CC1=COC2=C1C3C(C(=C)C(=O)O3)C(C2)(C)C=C

Class: Benzofurans

Disease: AD

PCNDIDB0027

Benzoic Acid

Canonical SMILES: C1=CC=C(C=C1)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0028

Benzophenone

Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0030

Benzoyl oxokadsurane

Canonical SMILES: CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC

Class: Tannins

Disease: AD

PCNDIDB0031

Benzoylacetone

Canonical SMILES: CC(=O)CC(=O)C1=CC=CC=C1

Class: Organooxygen compounds

Disease: AD

PCNDIDB0032

Benzoylaconine

Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC

Class: Prenol lipids

Disease: AD

PCNDIDB0033

Benzoyleneurea

Canonical SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2

Class: Diazanaphthalenes

Disease: AD

PCNDIDB0034

Benzoylgomisin O

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDB0035

Benzoylgomisin Q

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC

Class: Tannins

Disease: AD

PCNDIDB0036

Benzyl 2,6-dimethoxybenzoate

Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0037

Benzyl 2-hydroxy-6-methoxybenzoate

Canonical SMILES: COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0038

Benzyl Alcohol

Canonical SMILES: C1=CC=C(C=C1)CO

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0039

Benzyl Benzoate

Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0040

Benzyl cinnamate

Canonical SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDB0041

Benzyl isovalerate

Canonical SMILES: CC(C)CC(=O)OCC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0042

Benzyl salicylate

Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0043

Benzyl thiocyanate

Canonical SMILES: C1=CC=C(C=C1)CSC#N

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0044

Benzylideneacetone

Canonical SMILES: CC(=O)C=CC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0045

Berbamine

Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

Class:

Disease: AD

PCNDIDB0046

Berberastine

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDB0047

Berberine

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDB0048

Berberrubine

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDB0049

Berberrubine chloride

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-]

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDB0050

Bergamottin

Canonical SMILES: CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0051

Bergapten

Canonical SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDB0052

Bergenin

Canonical SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0053

Besigomsin

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3

Class: Tannins

Disease: AD, PD

PCNDIDB0054

beta-2-Chaconine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDB0055

beta-Acetoxyisovalerylshikonin

Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C

Class: Naphthalenes

Disease: AD

PCNDIDB0056

beta-Amyrin

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0057

beta-Amyrin acetate

Canonical SMILES: CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0058

beta-Amyrin palmitate

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0061

beta-Bazzanene

Canonical SMILES: CC1=CCC(CC1)(C)C2(CCCC2=C)C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDB0062

beta-Bisabolene

Canonical SMILES: CC1=CCC(CC1)C(=C)CCC=C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0063

beta-Boswellic acid

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0064

beta-Bourbonene

Canonical SMILES: CC(C)C1CCC2(C1C3C2CCC3=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0065

beta-Cadinene

Canonical SMILES: CC1=CCC2C(C1)C(CC=C2C)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0066

Beta-Carotene

Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0067

beta-Caryophyllene alcohol

Canonical SMILES: CC1(CC2C1CCC3(CCCC2(C3)O)C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDB0068

beta-Cedrene

Canonical SMILES: CC1CCC2C13CCC(=C)C(C3)C2(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0069

beta-Chamigrene

Canonical SMILES: CC1=CCC2(CC1)C(=C)CCCC2(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0070

beta-Citraurin

Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0071

beta-COLUBRINE

Canonical SMILES: COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6

Class: Strychnos alkaloids

Disease: AD

PCNDIDB0072

beta-Cubebene

Canonical SMILES: CC1CCC(C2C13C2C(=C)CC3)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0073

beta-D-Apiose

Canonical SMILES: C1C(C(C(O1)O)O)(CO)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0074

beta-D-Fructopyranose

Canonical SMILES: C1C(C(C(C(O1)(CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0075

beta-D-Galactopyranuronic acid

Canonical SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0076

beta-D-Glucosamine

Canonical SMILES: C(C1C(C(C(C(O1)O)N)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDB0077

beta-Eudesmol

Canonical SMILES: CC12CCCC(=C)C1CC(CC2)C(C)(C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0078

beta-Gurjunene

Canonical SMILES: CC1CCC2C(C2(C)C)C3C1CCC3=C

Class: Prenol lipids

Disease: AD

PCNDIDB0079

beta-Himachalene

Canonical SMILES: CC1=CC2C(=C(CCCC2(C)C)C)CC1

Class: Prenol lipids

Disease: AD

PCNDIDB0080

beta-Humulene

Canonical SMILES: CC1=CCC(C=CCC(=C)CCC1)(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0081

beta-Hydroxypropiovanillone

Canonical SMILES: COC1=C(C=CC(=C1)C(=O)CCO)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDB0082

Betaine

Canonical SMILES: C[N+](C)(C)CC(=O)[O-]

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDB0083

beta-Irone

Canonical SMILES: CC1CCC(=C(C1(C)C)C=CC(=O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0084

beta-Oplopenone

Canonical SMILES: CC(C)C1CCC(=C)C2C1C(CC2)C(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDB0085

beta-Patchoulene

Canonical SMILES: CC1CCC2=C1CC3CCC2(C3(C)C)C

Class: Polycyclic hydrocarbons

Disease: AD

PCNDIDB0086

beta-Peltatin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O

Class: Lignan lactones

Disease: AD

PCNDIDB0087

beta-Phellandrene

Canonical SMILES: CC(C)C1CCC(=C)C=C1

Class: Prenol lipids

Disease: AD

PCNDIDB0088

beta-Pinene

Canonical SMILES: CC1(C2CCC(=C)C1C2)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0089

beta-Rotunol

Canonical SMILES: CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDB0090

beta-Santalene

Canonical SMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDB0091

beta-Selinene

Canonical SMILES: CC(=C)C1CCC2(CCCC(=C)C2C1)C

Class: Prenol lipids

Disease: AD

PCNDIDB0092

Beta-Sitosterol

Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDB0093

beta-Terpinene

Canonical SMILES: CC(C)C1=CCC(=C)CC1

Class: Prenol lipids

Disease: AD

PCNDIDB0094

beta-Tocopherol

Canonical SMILES: CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDB0095

beta-Ursolic acid

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)[O-]

Class: Prenol lipids

Disease: AD

PCNDIDB0096

Betavulgarin

Canonical SMILES: COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O

Class: Isoflavonoids

Disease: AD

PCNDIDB0097

Bethanidine

Canonical SMILES: CNC(=NC)NCC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0098

Betonicine

Canonical SMILES: C[N+]1(CC(CC1C(=O)[O-])O)C

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDB0099

Betulin

Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDB0100

Bianfugecine

Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC

Class: Isoaporphines

Disease: AD

PCNDIDB0101

Bianfugenine

Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O

Class: Isoaporphines

Disease: AD

PCNDIDB0102

Bicuculline

Canonical SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

Class: Phthalide isoquinolines

Disease: AD, PD

PCNDIDB0103

Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1R,3R,5R)-

Canonical SMILES: CC(=O)OC1CC2CC(C1=C)C2(C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0104

Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-

Canonical SMILES: CC1=CC2CCC1(C(=C2C)C)C

Class: Unsaturated hydrocarbons

Disease: AD, PD

PCNDIDB0105

Bicyclo[6.3.0]undeca-1,7-dien-3-one, 5,5-dimethyl-

Canonical SMILES: CC1(CC=C2CCCC2=CC(=O)C1)C

Class: Organooxygen compounds

Disease: AD

PCNDIDB0106

Bifendate

Canonical SMILES: COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2

Class: Tannins

Disease: AD

PCNDIDB0107

Biflorin

Canonical SMILES: CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0108

Bilobalide

Canonical SMILES: CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDB0109

Bilobanol

Canonical SMILES: CC1=CCC(C(C1=O)O)(C2=CC(OC2=O)(CC(C)C)OC)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0110

Bilobanone

Canonical SMILES: CC1=CCC(CC1=O)C2=COC(=C2)CC(C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDB0111

Bilobetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDB0112

biochanin A

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDB0113

Biphenyl

Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDB0114

Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-13-methyl-

Canonical SMILES: CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC6=C(C=C5CC4)OCO6)OCO3

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDB0115

Bisacumol

Canonical SMILES: CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDB0116

Bisdehydroneostemonine

Canonical SMILES: CC1C2C(CCCN3C2=CC=C3)OC1=C4C(=C(C(=O)O4)C)OC

Class: Pyrroloazepines

Disease: AD, PD

PCNDIDB0117

Bisdehydroprotostemonine

Canonical SMILES: CC1CC(OC1=O)C2=CC=C3N2CCCC4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C

Class: Pyrroloazepines

Disease: AD

PCNDIDB0118

Bisdehydrostemoninine

Canonical SMILES: CCC1C2C(CCCN3C2=CC=C3C4CC(C(=O)O4)C)OC15C=C(C(=O)O5)C

Class: Stemona alkaloids

Disease: AD

PCNDIDB0119

Bisdemethoxycurcumin

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

Class: Diarylheptanoids

Disease: AD

PCNDIDB0120

Bismurrayafoline E

Canonical SMILES: CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC(=C5CC=C(C)CCC=C(C)C)OC)C)O)NC6=C2C=CC(=C6CC=C(C)CCC=C(C)C)OC

Class: Indoles and derivatives

Disease: AD

PCNDIDB0121

Bixin

Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDB0122

Blespirol

Canonical SMILES: COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)C45CCC6=C5C=CC(=C6)O)C=C(C=C3)O

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDB0123

Blestrin B

Canonical SMILES: COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDB0124

Boc-D-tyrosine

Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDB0125

Boc-L-4-Cyanophenylalanine

Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)C#N)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDB0126

Boldine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O

Class: Aporphines

Disease: AD, PD

PCNDIDB0127

Bolusanthol B

Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDB0128

Borjatriol

Canonical SMILES: CC1(CCCC2(C1CC(C3(C2CCC(O3)(C)C(CO)O)C)O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0129

Bornyl acetate

Canonical SMILES: CC(=O)OC1CC2CCC1(C2(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDB0130

Bornyl caffeate

Canonical SMILES: CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC(=C(C=C3)O)O)C)C

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDB0131

Boschniakine

Canonical SMILES: CC1CCC2=C1C=NC=C2C=O

Class: Pyridines and derivatives

Disease: AD, PD

PCNDIDB0132

Bowdichione

Canonical SMILES: COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDB0134

Brazilin

Canonical SMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDB0135

Brevicornin

Canonical SMILES: CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)OC

Class: Flavonoids

Disease: AD

PCNDIDB0136

Bromelain

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDB0137

Broussoaurone A

Canonical SMILES: CC(=CCC1=CC2=C(C=C1O)OC(=CC3=CC(=C(C=C3)O)O)C2=O)C

Class: Aurone flavonoids

Disease: AD

PCNDIDB0138

Broussochalcone A

Canonical SMILES: CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C=C2)O)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDB0139

Broussoflavan A

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1C3CCC4=C(O3)C=C(C=C4)O)C(C(C(O2)(C)C)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDB0140

Broussoflavonol F

Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDB0141

Broussoflavonol G

Canonical SMILES: CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)O)CC=C(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDB0142

Brucine

Canonical SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC

Class: Strychnos alkaloids

Disease: AD, PD

PCNDIDB0144

Bufotenine

Canonical SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)O

Class: Indoles and derivatives

Disease: AD

PCNDIDB0145

Bulbocapnine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3

Class: Aporphines

Disease: AD, PD

PCNDIDB0146

Butanedioic acid, (phenylmethylene)-

Canonical SMILES: C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDB0147

Butein

Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Meningitis

PCNDIDB0148

Butin

Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDB0149

Butyl 2-ethylhexyl phthalate

Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0151

Butyl butyrate

Canonical SMILES: CCCCOC(=O)CCC

Class: Fatty Acyls

Disease: AD

PCNDIDB0152

Butyl fructofuranoside

Canonical SMILES: CCCCOC1(C(C(C(O1)CO)O)O)CO

Class: Organooxygen compounds

Disease: AD

PCNDIDB0153

Butyl isobutyl phthalate

Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0154

Butyl isovalerate

Canonical SMILES: CCCCOC(=O)CC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDB0155

Butyl octyl phthalate

Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDB0156

Butyl propyl disulfide

Canonical SMILES: CCCCSSCCC

Class: Organic disulfides

Disease: AD

PCNDIDB0157

Butylated Hydroxytoluene

Canonical SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

Class: Benzene and substituted derivatives

Disease: AD, PD, Myasthenia Gravis

PCNDIDB0158

Butylidenephthalide

Canonical SMILES: CCCC=C1C2=CC=CC=C2C(=O)O1

Class: Isocoumarans

Disease: AD

PCNDIDB0159

Butylphthalide

Canonical SMILES: CCCCC1C2=CC=CC=C2C(=O)O1

Class: Benzofurans

Disease: AD, PD

PCNDIDB0161

Butyric Acid

Canonical SMILES: CCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDB0162

Butyrophenone

Canonical SMILES: CCCC(=O)C1=CC=CC=C1

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDB0163

Byakangelicin

Canonical SMILES: CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDB0164

Byakangelicol

Canonical SMILES: CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0001

C.I. Natural Red 20

Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C

Class: Naphthalenes

Disease: AD, Huntington disease, Meningitis

PCNDIDC0002

Cabraleadiol

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0003

Cadalene

Canonical SMILES: CC1=CC2=C(C=CC(=C2C=C1)C)C(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0004

Cadina-1(10),4-diene

Canonical SMILES: CC1=CC2C(CCC(=C2CC1)C)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0005

Cafestol

Canonical SMILES: CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3

Class: Naphthofurans

Disease: AD

PCNDIDC0006

Caffeic Acid

Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDC0007

Caffeine

Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Class: Imidazopyrimidines

Disease: AD, PD

PCNDIDC0008

Caffeoyl-l-malic acid

Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)C(CC(=O)O)(C(=O)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0009

Caffeoyltartaric acid

Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0010

Cajanin

Canonical SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDC0011

Calceolarioside A

Canonical SMILES: C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0013

Calebin A

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)COC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDC0014

Calodendrolide

Canonical SMILES: CC1=CCCC2(C13C(O3)C(=O)OC2C4=COC=C4)C

Class: Dioxepanes

Disease: AD

PCNDIDC0015

Calophyllolide

Canonical SMILES: CC=C(C)C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC

Class: Neoflavonoids

Disease: AD

PCNDIDC0016

Calvatic acid

Canonical SMILES: C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]

Class: Organonitrogen compounds

Disease: AD

PCNDIDC0017

Calycosin

Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O

Class: Isoflavonoids

Disease: AD, Meningitis, Multiple sclreosis

PCNDIDC0018

Calycosin 7-O-glucoside

Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDC0019

Campesterol

Canonical SMILES: CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0020

Campesteryl ferulate

Canonical SMILES: CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0021

Camphene

Canonical SMILES: CC1(C2CCC(C2)C1=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0022

Camphor

Canonical SMILES: CC1(C2CCC1(C(=O)C2)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0023

Camptothecin

Canonical SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O

Class: Camptothecins

Disease: AD

PCNDIDC0024

Canbisol

Canonical SMILES: CCCCCCC(C)(C)C1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)O)O

Class: Benzopyrans

Disease: AD

PCNDIDC0025

Candicine

Canonical SMILES: C[N+](C)(C)CCC1=CC=C(C=C1)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDC0026

Cannabichromene

Canonical SMILES: CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDC0027

Cannabidiol

Canonical SMILES: CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O

Class: Prenol lipids

Disease: AD, PD, Epilepsy, Encephalitits, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis

PCNDIDC0029

Cannabigerol

Canonical SMILES: CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDC0031

Canniprene

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)OC)CCC2=CC(=CC(=C2)OC)O)C

Class: Stilbenes

Disease: AD

PCNDIDC0032

Cantharidin

Canonical SMILES: CC12C3CCC(C1(C(=O)OC2=O)C)O3

Class: Furofurans

Disease: AD, PD

PCNDIDC0033

Caohuoside B

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C

Class: Flavonoids

Disease: AD

PCNDIDC0034

Capaurine

Canonical SMILES: COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDC0036

Capillarin

Canonical SMILES: CC#CCC1=CC2=CC=CC=C2C(=O)O1

Class: Isocoumarins and derivatives

Disease: AD

PCNDIDC0037

Capillarisin

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0039

Capillin

Canonical SMILES: CC#CC#CC(=O)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDC0040

Capsaicin

Canonical SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDC0041

Capsaicinol

Canonical SMILES: CC(C)C(C=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC)O

Class: Phenols

Disease: AD

PCNDIDC0042

Capsanthin

Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0043

Capsianoside D

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C)O)O)O)O)O)OC(=O)C(=CC(CC(=CCCC(=CCCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0044

Capsianoside I

Canonical SMILES: CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)CCC=C(C)CC(C=C(C)C(=O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0045

Capsianside C

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C)O)O)O)O)OC(=O)C(=CC(CC(=CCCC(=CCCC(C)(C=C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0047

Carbamic acid, (methylenedi-4,1-phenylene)bis-, dimethyl ester

Canonical SMILES: COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDC0048

Carbenoxolone

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0049

Carboxyatractyloside

Canonical SMILES: CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0050

Cardamonin

Canonical SMILES: COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Encephalitits, Huntington disease, Meningitis

PCNDIDC0051

Cardanol monoene

Canonical SMILES: CCCCCCC=CCCCCCCCC1=CC(=CC=C1)O

Class: Phenols

Disease: AD

PCNDIDC0052

Caribine

Canonical SMILES: C1CC2C=C3C(CN4C3C(C2NC1)C5=CC6=C(C=C5C4)OCO6)O

Class: Amaryllidaceae alkaloids

Disease: AD

PCNDIDC0053

Carnosic acid

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDC0054

Carnosine

Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN

Class: Peptidomimetics

Disease: AD, Meningitis, Multiple sclreosis

PCNDIDC0055

Carnosol

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O

Class: Prenol lipids

Disease: AD, PD, Huntington disease

PCNDIDC0056

Carotol

Canonical SMILES: CC1=CCC2(CCC(C2(CC1)O)C(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0058

Carthamidin

Canonical SMILES: C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O

Class: Flavonoids

Disease: AD

PCNDIDC0059

Carvacrol

Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0060

Carvacrol methyl ether

Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)OC

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0061

Carvacryl acetate

Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)OC(=O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0062

Carveol

Canonical SMILES: CC1=CCC(CC1O)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0063

Carvone

Canonical SMILES: CC1=CCC(CC1=O)C(=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0064

Carvotanacetone

Canonical SMILES: CC1=CCC(CC1=O)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0065

Caryatin

Canonical SMILES: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDC0066

Caryophyllene

Canonical SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0067

Caryophyllene oxide

Canonical SMILES: CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0068

Caryophyllenyl alcohol

Canonical SMILES: CC1CCC(C(=CCC2C1CC2(C)C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDC0069

Cassiaside

Canonical SMILES: CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O

Class: Naphthopyrans

Disease: AD

PCNDIDC0071

Casticin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDC0072

Castillicetin

Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0074

Catalpol

Canonical SMILES: C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, Huntington disease

PCNDIDC0075

Catechin 7-O-gallate

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0076

Catechin pentaacetate

Canonical SMILES: CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C

Class: Flavonoids

Disease: AD

PCNDIDC0077

Catechol

Canonical SMILES: C1=CC=C(C(=C1)O)O

Class: Phenols

Disease: AD, PD

PCNDIDC0079

Cathinone

Canonical SMILES: CC(C(=O)C1=CC=CC=C1)N

Class: Organooxygen compounds

Disease: AD

PCNDIDC0081

Cavidine

Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDC0082

Cearoin

Canonical SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDC0083

Cedr-8-en-13-ol

Canonical SMILES: CC1CCC2C13CC=C(C(C3)C2(C)CO)C

Class: Prenol lipids

Disease: AD

PCNDIDC0084

Cedrelanol

Canonical SMILES: CC1=CC2C(CCC(C2CC1)(C)O)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0085

Cedrene-V6

Canonical SMILES: CC1=C2CCC(C2CCC1(C)C)(C)C=C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDC0086

Cedrol

Canonical SMILES: CC1CCC2C13CCC(C(C3)C2(C)C)(C)O

Class: Prenol lipids

Disease: AD

PCNDIDC0087

Cedrusin

Canonical SMILES: COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDC0088

Celacinnine

Canonical SMILES: C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C=CC3=CC=CC=C3

Class: Macrolactams

Disease: AD

PCNDIDC0089

Celastrol

Canonical SMILES: CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O

Class: Prenol lipids

Disease: AD, PD, Huntington disease, Meningitis

PCNDIDC0090

Cepharadione A

Canonical SMILES: CN1C2=CC3=CC=CC=C3C4=C2C(=CC5=C4OCO5)C(=O)C1=O

Class: Aporphines

Disease: AD

PCNDIDC0091

Cepharadione B

Canonical SMILES: CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O

Class: Aporphines

Disease: AD

PCNDIDC0092

Cepharamine

Canonical SMILES: CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC

Class: Hasubanan alkaloids

Disease: AD, PD

PCNDIDC0093

Cepharanoline

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3

Class:

Disease: AD, PD

PCNDIDC0094

Cepharanthine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3

Class:

Disease: AD, PD

PCNDIDC0095

Chalepin

Canonical SMILES: CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0096

Chamazulene

Canonical SMILES: CCC1=CC2=C(C=CC2=C(C=C1)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0097

Chamissonin diacetate

Canonical SMILES: CC1=CCC(C(=CC(C2C(C1)OC(=O)C2=C)OC(=O)C)C)OC(=O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0099

chanoclavine-I(1+)

Canonical SMILES: CC(=CC1C(CC2=CNC3=CC=CC1=C23)[NH2+]C)CO

Class: Ergoline and derivatives

Disease: AD

PCNDIDC0100

Chebulagic acid

Canonical SMILES: C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDC0101

Chebulic acid

Canonical SMILES: C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0102

Chebulinic acid

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

Class: Tannins

Disease: AD

PCNDIDC0103

Chelerythrine

Canonical SMILES: C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDC0104

Chelerythrine hydroxide

Canonical SMILES: C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[OH-]

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDC0105

Chelidonic acid

Canonical SMILES: C1=C(OC(=CC1=O)C(=O)O)C(=O)O

Class: Pyrans

Disease: AD

PCNDIDC0106

Chelidonine

Canonical SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDC0108

Chelilutine

Canonical SMILES: C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDC0109

Chenodeoxycholic acid

Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0110

Cherianoine

Canonical SMILES: CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDC0112

Chitranone

Canonical SMILES: CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C

Class: Naphthalenes

Disease: AD

PCNDIDC0113

Chlorogenic Acid

Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0114

Chlorogenin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0115

Chlorophorin

Canonical SMILES: CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=C(C=C(C=C2)O)O)O)C)C

Class: Stilbenes

Disease: AD

PCNDIDC0116

Cholesterol

Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDC0117

Choline

Canonical SMILES: C[N+](C)(C)CCO

Class: Organonitrogen compounds

Disease: AD, PD, Myasthenia Gravis

PCNDIDC0118

Chrysanthemol

Canonical SMILES: CC(=CC1C(C1(C)C)CO)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0119

Chrysin

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD, Meningitis, Myasthenia Gravis, Multiple sclreosis

PCNDIDC0120

Chrysin-7-O-glucuronide

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDC0121

Chrysoeriol

Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDC0122

Chrysoobtusin

Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC

Class: Anthracenes

Disease: AD

PCNDIDC0123

Chrysophanein

Canonical SMILES: CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O

Class: Anthracenes

Disease: AD

PCNDIDC0124

Chrysophanol

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

Class: Anthracenes

Disease: AD

PCNDIDC0125

Chrysosplenetin

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDC0126

Chrysosplenin

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0127

Chrysosplenol C

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDC0128

Chymotrypsin

Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)CCC(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0129

Cianidanol

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDC0130

Cichoralexin

Canonical SMILES: CC1CCC2C(C(=O)OC2C3C1C(=O)C=C3C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0131

Cichoriin

Canonical SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0132

CID 100217

Canonical SMILES: CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45

Class: Ibogan-type alkaloids

Disease: AD

PCNDIDC0133

CID 10044294

Canonical SMILES: CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0134

CID 10102

Canonical SMILES: CC1(C=CC23C1CCC(C2)(CCC3)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0135

CID 101357919

Canonical SMILES: CC1CC(C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)OC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDC0136

CID 101672279

Canonical SMILES: CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0138

CID 115063

Canonical SMILES: C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD, Huntington disease

PCNDIDC0140

CID 12300053

Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

Class:

Disease: AD

PCNDIDC0141

CID 14160551

Canonical SMILES: CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O)O

Class: Prenol lipids

Disease: AD

PCNDIDC0142

CID 15560278

Canonical SMILES: CC1CCC=C2C1(C3C(C3(C)C)CC2)C

Class: Prenol lipids

Disease: AD

PCNDIDC0143

CID 17750970

Canonical SMILES: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O

Class: Furanoid lignans

Disease: AD

PCNDIDC0144

CID 179413

Canonical SMILES: CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C

Class: Prenol lipids

Disease: AD

PCNDIDC0145

CID 182341

Canonical SMILES: CC12C(C3(C1C2(C(=CC3=O)OC)OC)CC=C)C4=CC5=C(C=C4)OCO5

Class: Benzodioxoles

Disease: AD

PCNDIDC0146

CID 21119906

Canonical SMILES: CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O

Class: Prenol lipids

Disease: AD

PCNDIDC0149

CID 333544

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3

Class: Aporphines

Disease: AD

PCNDIDC0150

CID 432951

Canonical SMILES: CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0153

CID 5281441

Canonical SMILES: CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C

Class: Prenol lipids

Disease: AD

PCNDIDC0154

CID 5281560

Canonical SMILES: CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0155

CID 5748352

Canonical SMILES: CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]

Class: Tetrapyrroles and derivatives

Disease: AD

PCNDIDC0157

CID 6977891

Canonical SMILES: CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

Class: Indolizidines

Disease: AD

PCNDIDC0158

CID 74607

Canonical SMILES: CCCCCCC=CC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0159

CID 75130910

Canonical SMILES: CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDC0160

Cimicifugic acid A

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0161

Cimicifugic acid B

Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0162

Cimicifugic acid F

Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0163

Cimiracemate A

Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0164

Cimiracemate B

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0165

cinchonain Ib

Canonical SMILES: C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0166

Cinchonine

Canonical SMILES: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O

Class: Cinchona alkaloids

Disease: AD

PCNDIDC0167

Cinnamaldehyde

Canonical SMILES: C1=CC=C(C=C1)C=CC=O

Class: Cinnamaldehydes

Disease: AD, PD, Encephalitits, Meningitis

PCNDIDC0168

Cinnamic acid

Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0169

Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester

Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0170

Cinnamyl alcohol

Canonical SMILES: C1=CC=C(C=C1)C=CCO

Class: Cinnamyl alcohols

Disease: AD, PD

PCNDIDC0171

Cirsilineol

Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDC0172

Cirsiliol

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDC0173

Cirsimaritin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDC0174

cis,trans,cis-1,2,4-Trimethylcyclohexane

Canonical SMILES: CC1CCC(C(C1)C)C

Class: Saturated hydrocarbons

Disease: AD

PCNDIDC0175

cis-10-Heptadecenoic acid

Canonical SMILES: CCCCCCC=CCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0176

cis-10-Nonadecenoic acid

Canonical SMILES: CCCCCCCCC=CCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0177

cis-11-Eicosenoic acid

Canonical SMILES: CCCCCCCCC=CCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0178

cis-13-Octadecenoic acid

Canonical SMILES: CCCCC=CCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0179

cis-2,5-Bishydroxymethyl-tetrahydrofuran

Canonical SMILES: C1CC(OC1CO)CO

Class: Oxolanes

Disease: AD

PCNDIDC0181

cis-4-Coumarate

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)O)[O-]

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0182

cis-4-Hydroxy-L-proline

Canonical SMILES: C1C(CNC1C(=O)O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0183

cis-5,8,11,14,17-Eicosapentaenoic acid methyl ester

Canonical SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDC0184

cis-5-Hydroxy-p-menth-1(6)-en-2-one

Canonical SMILES: CC1=CC(C(CC1=O)C(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDC0185

cis-7-Hexadecenoic Acid methyl ester

Canonical SMILES: CCCCCCCCC=CCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDC0186

cis-Aconitic acid

Canonical SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0187

cis-beta-Farnesene

Canonical SMILES: CC(=CCCC(=CCCC(=C)C=C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0190

cis-p-2-Menthen-1-ol

Canonical SMILES: CC(C)(C)C1CCC(C=C1)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0191

cis-Pinosylvin

Canonical SMILES: C1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O

Class: Stilbenes

Disease: AD

PCNDIDC0192

cis-Vaccenic acid

Canonical SMILES: CCCCCCC=CCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0193

cis-Verbenyl acetate

Canonical SMILES: CC1=CC(C2CC1C2(C)C)OC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDC0194

Citral

Canonical SMILES: CC(=CCCC(=CC=O)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0195

Citric Acid

Canonical SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0196

Citromitin

Canonical SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDC0198

Citronellol

Canonical SMILES: CC(CCC=C(C)C)CCO

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0199

Citrulline

Canonical SMILES: C(CC(C(=O)O)N)CNC(=O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0200

Clarkeanidine

Canonical SMILES: COC1=C(C2=C(CCN3C2CC4=C(C3)C(=C(C=C4)OC)O)C=C1)O

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDC0201

Clausenamide

Canonical SMILES: CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O

Class: Pyrrolidines

Disease: AD

PCNDIDC0202

Cleomiscosin A

Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O

Class: Coumarinolignans

Disease: AD

PCNDIDC0203

Cleomiscosin C

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO

Class: Coumarinolignans

Disease: AD

PCNDIDC0204

Clitoriacetal

Canonical SMILES: COC1=CC(=C2C(=C1)OC3C(OC4=CC(=C(C=C4C3(C2=O)O)OC)OC)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDC0205

Clusin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4

Class: Furanoid lignans

Disease: AD

PCNDIDC0206

Cnicin

Canonical SMILES: CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO

Class: Prenol lipids

Disease: AD

PCNDIDC0207

Cnidiadin

Canonical SMILES: CC(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0208

Cnidilide

Canonical SMILES: CCCCC1C2CCC=CC2C(=O)O1

Class: Isobenzofurans

Disease: AD, PD

PCNDIDC0209

Cnidilin

Canonical SMILES: CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0210

Cnidimol B

Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(CO)O)O

Class: Benzopyrans

Disease: AD

PCNDIDC0211

Cniforin A

Canonical SMILES: CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0212

Cocaine

Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC

Class: Benzene and substituted derivatives

Disease: AD, PD, Huntington disease

PCNDIDC0213

Coclaurine

Canonical SMILES: COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDC0214

Codeine

Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O

Class: Morphinans

Disease: AD, PD

PCNDIDC0215

Codonopsine

Canonical SMILES: CC1C(C(C(N1C)C2=CC(=C(C=C2)OC)OC)O)O

Class: Pyrrolidines

Disease: AD, PD

PCNDIDC0216

Coelogin

Canonical SMILES: COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDC0217

Coenzyme Q10

Canonical SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0218

Coixenolide

Canonical SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCC=CCCCCCC

Class: Fatty Acyls

Disease: AD, PD

PCNDIDC0219

Coixol

Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)O2

Class: Benzoxazoles

Disease: AD, PD

PCNDIDC0221

Colchicoside

Canonical SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDC0222

Collinin

Canonical SMILES: CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0225

Columbamine

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDC0226

Columbianadin

Canonical SMILES: CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDC0227

Columbianetin

Canonical SMILES: CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0228

Columbianetin acetate

Canonical SMILES: CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

Class: Coumarins and derivatives

Disease: AD

PCNDIDC0229

Commersonine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0230

Commiferin

Canonical SMILES: CC1=C2CC3C(=C)CC(CC3(CC2OC1=O)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0231

Condelphine

Canonical SMILES: CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC

Class: Prenol lipids

Disease: AD

PCNDIDC0232

Coniferin

Canonical SMILES: COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0233

Coniferyl alcohol

Canonical SMILES: COC1=C(C=CC(=C1)C=CCO)O

Class: Phenols

Disease: AD, PD

PCNDIDC0234

Coniferyl benzoate

Canonical SMILES: COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDC0235

Coniferyl ferulate

Canonical SMILES: COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDC0236

Copaene

Canonical SMILES: CC1=CCC2C3C1C2(CCC3C(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0237

Copper salicylate

Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)O)O.[Cu]

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDC0238

Coptisine

Canonical SMILES: C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDC0239

Cordycepin

Canonical SMILES: C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO

Class: Purine nucleosides

Disease: AD, PD

PCNDIDC0240

Coreximine

Canonical SMILES: COC1=C(C=C2C3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)O

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDC0242

Coriandrone A

Canonical SMILES: CC1CC2=CC(=C3CC(OC3=C2C(=O)O1)C(C)(C)O)OC

Class: Benzopyrans

Disease: AD, PD

PCNDIDC0243

Corilagin

Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

Class: Tannins

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDC0244

Cornudentanone

Canonical SMILES: CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C

Class: Fatty Acyls

Disease: AD

PCNDIDC0245

Coronaridine

Canonical SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

Class: Ibogan-type alkaloids

Disease: AD, PD

PCNDIDC0246

Corybulbine

Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)O)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDC0247

Corycavine

Canonical SMILES: CC1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5

Class: Protopine alkaloids

Disease: AD, PD

PCNDIDC0248

Corydaline

Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDC0249

Corydalmine

Canonical SMILES: COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDC0253

Corynoline

Canonical SMILES: CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDC0254

Corynoloxine

Canonical SMILES: CC12C3CC4=CC5=C(C=C4C1N(C(O3)C6=C2C=CC7=C6OCO7)C)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDC0255

Corynoxeine

Canonical SMILES: COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC

Class: Indolizidines

Disease: AD

PCNDIDC0256

Corypalline

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1)O)OC

Class: Tetrahydroisoquinolines

Disease: AD, PD

PCNDIDC0257

Corytuberine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC

Class: Aporphines

Disease: AD, PD

PCNDIDC0258

Cosmosiin

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0259

Costaclavin

Canonical SMILES: CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

Class: Ergoline and derivatives

Disease: AD, PD

PCNDIDC0260

Costic acid

Canonical SMILES: CC12CCCC(=C)C1CC(CC2)C(=C)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDC0261

Costunolide

Canonical SMILES: CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C

Class: Prenol lipids

Disease: AD

PCNDIDC0262

Coumaperine

Canonical SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O

Class: Piperidines

Disease: AD, PD

PCNDIDC0263

Coumarin

Canonical SMILES: C1=CC=C2C(=C1)C=CC(=O)O2

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDC0264

Coumarin 343

Canonical SMILES: C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDC0265

Coumestrol

Canonical SMILES: C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O

Class: Isoflavonoids

Disease: AD

PCNDIDC0266

Coumurrayin

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDC0267

Creatine

Canonical SMILES: CN(CC(=O)O)C(=N)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0268

Crocetin

Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0269

Crocin

Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0270

Crotin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDC0272

Crotonic acid

Canonical SMILES: CC=CC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDC0273

Croweacin

Canonical SMILES: COC1=C(C=CC2=C1OCO2)CC=C

Class: Benzodioxoles

Disease: AD, PD

PCNDIDC0274

Cryptolepine

Canonical SMILES: CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3

Class: Quinolines and derivatives

Disease: AD

PCNDIDC0275

Cryptopine

Canonical SMILES: CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC

Class: Protopine alkaloids

Disease: AD, PD

PCNDIDC0276

Cryptotanshinone

Canonical SMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0277

Cubebin

Canonical SMILES: C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

Class: Furanoid lignans

Disease: AD

PCNDIDC0278

Cubebinin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2COC(C2CC3=CC(=C(C(=C3)OC)OC)OC)O

Class: Furanoid lignans

Disease: AD

PCNDIDC0279

Cubebininolide

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC

Class: Furanoid lignans

Disease: AD

PCNDIDC0280

Cubebinone

Canonical SMILES: COC1=CC(=CC2=C1OCO2)CC3C(COC3=O)CC4=CC(=C(C(=C4)OC)OC)OC

Class: Furanoid lignans

Disease: AD

PCNDIDC0281

Cucurbitacin B

Canonical SMILES: CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0284

Cuparene

Canonical SMILES: CC1=CC=C(C=C1)C2(CCCC2(C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0285

Curculigoside

Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0286

Curculigoside B

Canonical SMILES: COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0287

Curcumadiol

Canonical SMILES: CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O

Class: Prenol lipids

Disease: AD

PCNDIDC0288

Curcumenol

Canonical SMILES: CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O

Class: Prenol lipids

Disease: AD

PCNDIDC0290

Curcumol

Canonical SMILES: CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0292

Curlone

Canonical SMILES: CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1

Class: Prenol lipids

Disease: AD

PCNDIDC0293

Currayanine

Canonical SMILES: CC1=CC2=C(C3=C1OC4(CCC(C3C4)C(=C)C)C)NC5=CC=CC=C52

Class: Indoles and derivatives

Disease: AD

PCNDIDC0294

Curzerene

Canonical SMILES: CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0297

Cyanidin

Canonical SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

Class: Flavonoids

Disease: AD, PD, Huntington disease

PCNDIDC0298

Cyanidin 3-O-rutinoside

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0299

Cyanin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0300

Cyclanoline

Canonical SMILES: C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDC0301

Cycleanine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDC0302

Cyclic AMP

Canonical SMILES: C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O

Class: Purine nucleotides

Disease: AD

PCNDIDC0303

Cyclo(Tyr-Val)

Canonical SMILES: CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0304

Cycloalliin

Canonical SMILES: CC1CS(=O)CC(N1)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0305

Cycloartenol

Canonical SMILES: CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDC0306

Cyclobutanol, 1-ethyl-

Canonical SMILES: CCC1(CCC1)O

Class: Organooxygen compounds

Disease: AD

PCNDIDC0307

Cyclobuxine D

Canonical SMILES: CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC

Class: Prenol lipids

Disease: AD

PCNDIDC0308

Cyclocurcumin

Canonical SMILES: COC1=C(C=CC(=C1)C=CC2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O

Class: Diarylheptanoids

Disease: AD, PD

PCNDIDC0309

Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-

Canonical SMILES: CC1=CCC2=C(CC(=CCC1)C)OC=C2C

Class: Prenol lipids

Disease: AD, PD

PCNDIDC0310

Cyclodecene, 1-methyl-

Canonical SMILES: CC1=CCCCCCCCC1

Class: Unsaturated hydrocarbons

Disease: AD, PD

PCNDIDC0312

Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel-

Canonical SMILES: CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C

Class: Prenol lipids

Disease: AD

PCNDIDC0313

Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-

Canonical SMILES: CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0314

Cyclohexyldimethoxymethylsilane

Canonical SMILES: CO[Si](C)(C1CCCCC1)OC

Class: Organometalloid compounds

Disease: AD

PCNDIDC0315

Cyclokoreanine B

Canonical SMILES: CC(C1C(CC2(C1(C=CC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)NC

Class: Prenol lipids

Disease: AD

PCNDIDC0316

Cyclomorusin

Canonical SMILES: CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C

Class: Flavonoids

Disease: AD

PCNDIDC0317

Cyclomulberrin

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDC0318

Cyclooctene, 3-(2-propenyl)-

Canonical SMILES: C=CCC1CCCCCC=C1

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDC0319

Cyclopentane, 2-ethylidene-1,1-dimethyl-

Canonical SMILES: CC=C1CCCC1(C)C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDC0320

Cyclosadol

Canonical SMILES: CC(C)C(=CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDC0322

Cykazine

Canonical SMILES: C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]

Class: Organooxygen compounds

Disease: AD

PCNDIDC0323

Cynaropicrin

Canonical SMILES: C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO

Class: Prenol lipids

Disease: AD

PCNDIDC0324

Cynaroside

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDC0325

Cyperene

Canonical SMILES: CC1CCC2CC3=C(CCC13C2(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDC0326

Cyperolone

Canonical SMILES: CC(=C)C1CCC2(CCC(C2(C1)C(=O)C)O)C

Class: Organooxygen compounds

Disease: AD

PCNDIDC0327

Cyprotene

Canonical SMILES: CC=C1CC2CCC(C1(C2(C)C)C)C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDC0328

Cysteamine

Canonical SMILES: C(CS)N

Class: Thiols

Disease: AD

PCNDIDC0329

Cysteine

Canonical SMILES: C(C(C(=O)O)N)S

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDC0330

Cytisine

Canonical SMILES: C1C2CNCC1C3=CC=CC(=O)N3C2

Class: Lupin alkaloids

Disease: AD

PCNDIDD0001

D-(-)-QuinicAcid

Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0002

Daidzein

Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDD0003

Daidzin

Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDD0005

Dalbergin

Canonical SMILES: COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O

Class: Neoflavonoids

Disease: AD, PD

PCNDIDD0006

Damascenone

Canonical SMILES: CC=CC(=O)C1=C(C=CCC1(C)C)C

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDD0007

Dambonitol

Canonical SMILES: COC1C(C(C(C(C1O)OC)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0008

Dan shen spiroketal lactone

Canonical SMILES: CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1

Class: Naphthofurans

Disease: AD, Epilepsy

PCNDIDD0009

Danshenol A

Canonical SMILES: CC1COC2=C1C(=O)C(C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O

Class: Prenol lipids

Disease: AD

PCNDIDD0010

Danshenol B

Canonical SMILES: CC1COC2=C1C(=O)C(C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O

Class: Prenol lipids

Disease: AD

PCNDIDD0012

Danthron

Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

Class: Anthracenes

Disease: AD, PD

PCNDIDD0013

Daphnetin

Canonical SMILES: C1=CC(=C(C2=C1C=CC(=O)O2)O)O

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDD0014

Daphnoretin

Canonical SMILES: COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDD0015

Datumetine

Canonical SMILES: CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC

Class: Tropane alkaloids

Disease: AD, PD

PCNDIDD0016

Daucene

Canonical SMILES: CC1=CCC2(CCC(=C2CC1)C(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0017

Dauricine

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDD0019

Dauriporphinoline

Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)O)C2=O

Class: Isoaporphines

Disease: AD

PCNDIDD0022

Decuroside III

Canonical SMILES: CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDD0023

Decursin

Canonical SMILES: CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDD0024

Decussatin

Canonical SMILES: COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC

Class: Benzopyrans

Disease: AD

PCNDIDD0025

Decussine

Canonical SMILES: CC1C2=C(C=CN=C2)C=C3C4=C(CCN3C)C5=CC=CC=C5N14

Class: Indoles and derivatives

Disease: AD

PCNDIDD0026

Defensamide

Canonical SMILES: CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDD0027

Degalactotigonin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1

Class: Steroids and steroid derivatives

Disease: AD, Meningitis, Myasthenia Gravis

PCNDIDD0028

Dehydroagastol

Canonical SMILES: CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C

Class: Prenol lipids

Disease: AD

PCNDIDD0029

Dehydroaporheine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3

Class: Aporphines

Disease: AD

PCNDIDD0030

Dehydroaromadendrene

Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CC=C2C

Class: Prenol lipids

Disease: AD

PCNDIDD0031

Dehydrobaimuxinol

Canonical SMILES: CC1(C2CCC3(CCC=C(C3(C2)O1)CO)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0032

Dehydrocommersonine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDD0033

Dehydrocorybulbine

Canonical SMILES: CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDD0034

Dehydrocorydaline

Canonical SMILES: CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDD0035

Dehydrocorydalmine

Canonical SMILES: COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDD0036

Dehydrocostus lactone

Canonical SMILES: C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C

Class: Prenol lipids

Disease: AD, PD

PCNDIDD0037

Dehydrocrebanine

Canonical SMILES: CN1CCC2=CC3=C(C4=C5C=CC(=C(C5=CC1=C24)OC)OC)OCO3

Class: Aporphines

Disease: AD

PCNDIDD0038

Dehydrocycloguanandin

Canonical SMILES: CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(C=CC=C4O3)O)C

Class: Benzopyrans

Disease: AD

PCNDIDD0039

Dehydrodiisoeugenol

Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD, Epilepsy

PCNDIDD0040

Dehydrodiscretamine

Canonical SMILES: COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDD0041

Dehydroglaucine

Canonical SMILES: CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC

Class: Aporphines

Disease: AD

PCNDIDD0042

Dehydroleucodine

Canonical SMILES: CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C

Class: Lactones

Disease: AD

PCNDIDD0043

Dehydromiltirone

Canonical SMILES: CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O

Class: Prenol lipids

Disease: AD, PD

PCNDIDD0044

Dehydronantenine

Canonical SMILES: CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC

Class: Aporphines

Disease: AD

PCNDIDD0045

Dehydronuciferine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC

Class: Aporphines

Disease: AD

PCNDIDD0046

Dehydropipernonaline

Canonical SMILES: C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3

Class: Benzodioxoles

Disease: AD, PD

PCNDIDD0047

Dehydrostephanine

Canonical SMILES: CN1CCC2=CC3=C(C4=C5C=CC=C(C5=CC1=C24)OC)OCO3

Class: Aporphines

Disease: AD

PCNDIDD0048

Dehydrotanshinone II A

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDD0049

Dehydrovomifoliol

Canonical SMILES: CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0050

Dehydroxylinalool oxide A

Canonical SMILES: CC1(CCCC(O1)(C)C=C)C

Class: Oxanes

Disease: AD

PCNDIDD0051

delfinidin-3-O-glucoside

Canonical SMILES: C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDD0052

Delphinidin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]

Class: Flavonoids

Disease: AD

PCNDIDD0053

delta(9)-Tetrahydrocannabinolic acid

Canonical SMILES: CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDD0054

delta-5-Avenasterol

Canonical SMILES: CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDD0056

delta-Guaiene

Canonical SMILES: CC1CCC2=C(CCC(CC12)C(=C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0057

delta-Selinene

Canonical SMILES: CC1=C2C=C(CCC2(CCC1)C)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0058

delta-Tetradecalactone

Canonical SMILES: CCCCCCCCCC1CCCC(=O)O1

Class: Lactones

Disease: AD

PCNDIDD0059

delta-Tocopherol

Canonical SMILES: CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDD0060

delta-Tocotrienol

Canonical SMILES: CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDD0061

Demecolcine

Canonical SMILES: CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

Class: Tropones

Disease: AD

PCNDIDD0062

Demethoxycurcumin

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

Class: Diarylheptanoids

Disease: AD, PD

PCNDIDD0063

Demethylbatatasin IV

Canonical SMILES: C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O

Class: Stilbenes

Disease: AD, PD

PCNDIDD0064

Demethylfuropinnarin

Canonical SMILES: CC(C)(C=C)C1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2

Class: Coumarins and derivatives

Disease: AD

PCNDIDD0065

Demethylsuberosin

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDD0066

Demethylwedelolactone

Canonical SMILES: C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O

Class: Isoflavonoids

Disease: AD

PCNDIDD0067

Demissidine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDD0068

Demissine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDD0069

Denudanolide A

Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4

Class: Benzodioxoles

Disease: AD

PCNDIDD0070

Denudanolide B

Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC

Class: Phenols

Disease: AD

PCNDIDD0071

Denudanolide C

Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDD0072

Denudanolide D

Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC

Class: Phenol ethers

Disease: AD, PD

PCNDIDD0073

Denudaquinol

Canonical SMILES: CC(=CCCC(=CCC1=C(C(=CC(=C1)O)CC(=O)OC)O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0074

denudatin A

Canonical SMILES: CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDD0075

Deoxyandrographolide

Canonical SMILES: CC1=C(C2(CCC(C(C2CC1)(C)CO)O)C)CCC3=CCOC3=O

Class: Prenol lipids

Disease: AD

PCNDIDD0076

Deoxyarteannuin B

Canonical SMILES: CC1CCC2C(=C)C(=O)OC23C1CCC(=C3)C

Class: Prenol lipids

Disease: AD

PCNDIDD0077

Deoxycholic Acid

Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDD0078

Deoxyneocryptotanshinone

Canonical SMILES: CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDD0079

Deoxynupharidine

Canonical SMILES: CC1CCC2C(CCC(N2C1)C3=COC=C3)C

Class: Quinolizines

Disease: AD

PCNDIDD0080

Deoxypeganine

Canonical SMILES: C1CC2=NC3=CC=CC=C3CN2C1

Class: Diazanaphthalenes

Disease: AD

PCNDIDD0081

Deoxypodophyllotoxin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O

Class: Lignan lactones

Disease: AD

PCNDIDD0082

Deoxyshikonin

Canonical SMILES: CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C

Class: Naphthalenes

Disease: AD

PCNDIDD0083

Deoxyvasicinone

Canonical SMILES: C1CC2=NC3=CC=CC=C3C(=O)N2C1

Class: Diazanaphthalenes

Disease: AD

PCNDIDD0084

Deserpidine

Canonical SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Class: Yohimbine alkaloids

Disease: AD

PCNDIDD0085

Desmethoxyyangonin

Canonical SMILES: COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2

Class: Kavalactones

Disease: AD

PCNDIDD0086

Desmosterol

Canonical SMILES: CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDD0087

Dextroamphetamine

Canonical SMILES: CC(CC1=CC=CC=C1)N

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0088

Di-2-propenyl heptasulfide

Canonical SMILES: C=CCSSSSSSSCC=C

Class: Allyl sulfur compounds

Disease: AD

PCNDIDD0089

Diacetone Alcohol

Canonical SMILES: CC(=O)CC(C)(C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0090

Diallyl disulfide

Canonical SMILES: C=CCSSCC=C

Class: Allyl sulfur compounds

Disease: AD

PCNDIDD0091

Diallyl hexasulfide

Canonical SMILES: C=CCSSSSSSCC=C

Class: Allyl sulfur compounds

Disease: AD

PCNDIDD0092

Diallyl sulfide

Canonical SMILES: C=CCSCC=C

Class: Allyl sulfur compounds

Disease: AD, PD

PCNDIDD0093

Diallyl tetrasulfide

Canonical SMILES: C=CCSSSSCC=C

Class: Allyl sulfur compounds

Disease: AD

PCNDIDD0094

Diallyl trisulfide

Canonical SMILES: C=CCSSSCC=C

Class: Organic trisulfides

Disease: AD, PD

PCNDIDD0095

Diammonium glycyrrhizinate

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N

Class: Prenol lipids

Disease: AD

PCNDIDD0096

Dianthramine

Canonical SMILES: C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0097

Diazepam

Canonical SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

Class: Benzodiazepines

Disease: AD

PCNDIDD0098

Dibenzo(a,C)cyclooctene-1,7-diol, 5,6,7,8-tetrahydro-2,3,10,11,12-pentamethoxy-6,7-dimethyl-, 1-benzoate, (6S,7S,12aR)-

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC

Class: Tannins

Disease: AD

PCNDIDD0100

Dibenzoylmethane

Canonical SMILES: C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD

PCNDIDD0102

Dibutyl Phthalate

Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDD0103

Dibutyl terephthalate

Canonical SMILES: CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDD0105

Dicaffeoyl quinic acid

Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0107

Dichotomitin

Canonical SMILES: COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4

Class: Isoflavonoids

Disease: AD

PCNDIDD0108

Dichotosin

Canonical SMILES: COC1=CC=C(C=C1)C2CCC3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDD0109

Dictamnine

Canonical SMILES: COC1=C2C=COC2=NC3=CC=CC=C31

Class: Quinolines and derivatives

Disease: AD

PCNDIDD0110

Dictamnol

Canonical SMILES: CC1(CCC2C1C=CCCC2=C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0111

Dicumarol

Canonical SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDD0112

Dicyclohexylphenylphosphine

Canonical SMILES: C1CCC(CC1)P(C2CCCCC2)C3=CC=CC=C3

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0114

Didymin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDD0115

Diethoxydimethylsilane

Canonical SMILES: CCO[Si](C)(C)OCC

Class: Organometalloid compounds

Disease: AD, PD

PCNDIDD0116

Diethyl Phthalate

Canonical SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0117

Diethyl sulfate

Canonical SMILES: CCOS(=O)(=O)OCC

Class: Organic sulfuric acids and derivatives

Disease: AD

PCNDIDD0118

Diethylene glycol dibenzoate

Canonical SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0119

Diffutin

Canonical SMILES: COC1=C(C=C(C=C1)C2CCC3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDD0120

Digallate

Canonical SMILES: C1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

Class: Depsides and depsidones

Disease: AD

PCNDIDD0122

Dihomo-gamma-linolenic acid

Canonical SMILES: CCCCCC=CCC=CCC=CCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDD0123

Dihydro-beta-agarofuran

Canonical SMILES: CC1CCCC2(C13CC(CC2)C(O3)(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0124

Dihydrocapsaicin

Canonical SMILES: CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD

PCNDIDD0125

Dihydrochelerythrine

Canonical SMILES: CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDD0126

Dihydrochelirubine

Canonical SMILES: CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDD0127

Dihydrocubebin

Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO

Class: Dibenzylbutane lignans

Disease: AD, PD

PCNDIDD0128

Dihydrodioscorine

Canonical SMILES: CC1CC(=O)OC2(C1)CC3CCC2CN3C

Class: Azaspirodecane derivatives

Disease: AD

PCNDIDD0129

Dihydro-epi-deoxyarteannuin B

Canonical SMILES: CC1CCC2C(C(=O)OC23C1CCC(=C3)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0130

Dihydrofukinolide

Canonical SMILES: CCC(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0131

Dihydrohelenalin

Canonical SMILES: CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O

Class: Prenol lipids

Disease: AD

PCNDIDD0132

Dihydrokaempferide

Canonical SMILES: COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDD0133

Dihydrokavain

Canonical SMILES: COC1=CC(=O)OC(C1)CCC2=CC=CC=C2

Class: Kavalactones

Disease: AD

PCNDIDD0134

Dihydromethysticin

Canonical SMILES: COC1=CC(=O)OC(C1)CCC2=CC3=C(C=C2)OCO3

Class: Kavalactones

Disease: AD

PCNDIDD0135

Dihydromollugin

Canonical SMILES: CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C

Class: Naphthopyrans

Disease: AD

PCNDIDD0136

Dihydromyricetin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDD0137

Dihydronepetalactone

Canonical SMILES: CC1CCC2C1C(=O)OCC2C

Class: Prenol lipids

Disease: AD

PCNDIDD0138

Dihydronitidine

Canonical SMILES: CN1CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDD0139

Dihydroresveratrol

Canonical SMILES: C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O

Class: Stilbenes

Disease: AD

PCNDIDD0140

Dihydrosanguinarine

Canonical SMILES: CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6

Class: Benzophenanthridine alkaloids

Disease: AD, PD, Huntington disease

PCNDIDD0141

Dihydrotanshinone I

Canonical SMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDD0142

Dihydroxyacetone

Canonical SMILES: C(C(=O)CO)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0143

Diisobutyl phthalate

Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0146

Dimethyl Ether

Canonical SMILES: COC

Class: Organooxygen compounds

Disease: AD

PCNDIDD0147

Dimethyl Phthalate

Canonical SMILES: COC(=O)C1=CC=CC=C1C(=O)OC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0148

Dimethyl sulfone

Canonical SMILES: CS(=O)(=O)C

Class: Sulfonyls

Disease: AD

PCNDIDD0149

Dimethyl Sulfoxide

Canonical SMILES: CS(=O)C

Class: Sulfoxides

Disease: AD

PCNDIDD0150

Dioctyl phthalate

Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0151

Diosbulbin F

Canonical SMILES: CC12CC(OC(=O)C1CC(=O)C3C2CC(CC3C(=O)OC)O)C4=COC=C4

Class: Prenol lipids

Disease: AD

PCNDIDD0152

Dioscin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

Class: Steroids and steroid derivatives

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis

PCNDIDD0153

Diosgenin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1

Class: Prenol lipids

Disease: AD, PD

PCNDIDD0154

Diosmetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDD0155

Diosmin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDD0156

Diosphenol

Canonical SMILES: CC1=C(C(=O)C(CC1)C(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDD0157

Diphenyl sulfide

Canonical SMILES: C1=CC=C(C=C1)SC2=CC=CC=C2

Class: Thioethers

Disease: AD

PCNDIDD0158

Diphenylamine

Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0159

Diphenylcyclopropenone

Canonical SMILES: C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDD0160

Diphyllin

Canonical SMILES: COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC

Class: Arylnaphthalene lignans

Disease: AD

PCNDIDD0162

Divanillalaceton

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDD0163

Divaricatacid

Canonical SMILES: CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)C(=O)O)O

Class: Benzopyrans

Disease: AD

PCNDIDD0164

Divaricatol

Canonical SMILES: CC(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C

Class: Benzopyrans

Disease: AD, PD

PCNDIDD0166

DL-alpha-Tocopherol

Canonical SMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDD0167

DL-Carnitine

Canonical SMILES: C[N+](C)(C)CC(CC(=O)[O-])O

Class: Organonitrogen compounds

Disease: AD

PCNDIDD0169

DL-Tyrosine

Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDD0170

D-malate

Canonical SMILES: C(C(C(=O)O)O)C(=O)O

Class: Hydroxy acids and derivatives

Disease: AD

PCNDIDD0171

Docosapentaenoic acid

Canonical SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDD0172

Dodecahydropyrido[1,2-b]isoquinolin-6-one

Canonical SMILES: C1CCC2C(C1)CC3CCCCN3C2=O

Class: Quinolizidines

Disease: AD

PCNDIDD0173

Dodecatetraenamide, N-(2-methylpropyl)-

Canonical SMILES: CCCC=CC=CC=CC=CC(=O)NCC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDD0174

Dodecyl gallate

Canonical SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDD0175

Dopamine

Canonical SMILES: C1=CC(=C(C=C1CCN)O)O

Class: Phenols

Disease: AD, PD

PCNDIDD0176

D-ornithine

Canonical SMILES: C(CC(C(=O)O)N)CN

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDD0179

d-Piperitone

Canonical SMILES: CC1=CC(=O)C(CC1)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDD0180

Drimenol

Canonical SMILES: CC1=CCC2C(CCCC2(C1CO)C)(C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDD0181

Dronabinol

Canonical SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDD0182

D-serine

Canonical SMILES: C(C(C(=O)O)N)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDD0183

d-Tartaric acid

Canonical SMILES: C(C(C(=O)O)O)(C(=O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0184

D-Threitol

Canonical SMILES: C(C(C(CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDD0186

Duartin

Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDE0001

Echinacoside

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD, Huntington disease

PCNDIDE0002

Echinatin

Canonical SMILES: COC1=C(C=CC(=C1)O)C=CC(=O)C2=CC=C(C=C2)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDE0003

Eckol

Canonical SMILES: C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O

Class: Tannins

Disease: AD, PD

PCNDIDE0004

Edpetiline

Canonical SMILES: CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)(C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDE0005

Edulinine

Canonical SMILES: CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O

Class: Quinolines and derivatives

Disease: AD

PCNDIDE0006

Edultin

Canonical SMILES: CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDE0007

Egenine

Canonical SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C(O4)O)C6=C(C=C5)OCO6)OCO3

Class: Tetrahydroisoquinolines

Disease: AD

PCNDIDE0008

Eicosa-5-enoic acid

Canonical SMILES: CCCCCCCCCCCCCCC=CCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDE0010

Elaeocarpine

Canonical SMILES: CC1=C2C(=CC=C1)OC3CCN4CCCC4C3C2=O

Class: Benzopyrans

Disease: AD

PCNDIDE0011

Elatine

Canonical SMILES: CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C

Class: Prenol lipids

Disease: AD

PCNDIDE0012

Elemicin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC=C

Class: Phenol ethers

Disease: AD, PD

PCNDIDE0013

Elemol

Canonical SMILES: CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O

Class: Prenol lipids

Disease: AD

PCNDIDE0014

Eleutheroside C

Canonical SMILES: CCOC1C(C(C(C(O1)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDE0015

Ellagic Acid

Canonical SMILES: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

Class: Tannins

Disease: AD, PD

PCNDIDE0016

Ellagitannin

Canonical SMILES: CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O

Class: Tannins

Disease: AD, PD

PCNDIDE0017

Ellipticine

Canonical SMILES: CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C

Class: Indoles and derivatives

Disease: AD, Huntington disease, Meningitis

PCNDIDE0018

Elymoclavine

Canonical SMILES: CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO

Class: Ergoline and derivatives

Disease: AD, PD

PCNDIDE0019

Embelin

Canonical SMILES: CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O

Class: Organooxygen compounds

Disease: AD, PD, Meningitis

PCNDIDE0020

Emetine

Canonical SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC

Class: Emetine alkaloids

Disease: AD

PCNDIDE0021

Emodin

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O

Class: Anthracenes

Disease: AD, PD, Meningitis

PCNDIDE0022

Emodin-8-glucoside

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O

Class: Anthracenes

Disease: AD

PCNDIDE0023

Encecalin

Canonical SMILES: CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC

Class: Benzopyrans

Disease: AD, PD

PCNDIDE0025

Ensaculin

Canonical SMILES: CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C

Class: Diazinanes

Disease: AD

PCNDIDE0026

Enterodiol

Canonical SMILES: C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO

Class: Dibenzylbutane lignans

Disease: AD

PCNDIDE0027

Epanova

Canonical SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDE0029

Ephedroxane

Canonical SMILES: CC1C(OC(=O)N1C)C2=CC=CC=C2

Class: Azolidines

Disease: AD, PD

PCNDIDE0030

Epiafzelechin 5-O-beta-D-glucopyranoside

Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0031

Epiberberine

Canonical SMILES: COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDE0032

Epicatechin

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDE0033

epi-Cubenol

Canonical SMILES: CC1CCC(C2C1(CCC(=C2)C)O)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDE0036

Epigallocatechin Gallate

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0037

Epilupeol acetate

Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDE0038

Epimedin B

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0039

Epimedoside C

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDE0040

Epimedoside D

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0041

Epinephrine

Canonical SMILES: CNCC(C1=CC(=C(C=C1)O)O)O

Class: Phenols

Disease: AD

PCNDIDE0042

Epiquinidine

Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

Class: Cinchona alkaloids

Disease: AD, PD

PCNDIDE0043

Epishyobunone

Canonical SMILES: CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C

Class: Prenol lipids

Disease: AD

PCNDIDE0044

epi-Wilsonine

Canonical SMILES: COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC

Class: Erythrina alkaloids

Disease: AD

PCNDIDE0045

epsilon-Cadinene

Canonical SMILES: CC(C)C1CCC(=C)C2C1CC(=C)CC2

Class: Prenol lipids

Disease: AD

PCNDIDE0046

Eriobofuran

Canonical SMILES: COC1=C(C(=C2C(=C1)C3=CC=CC=C3O2)OC)O

Class: Benzofurans

Disease: AD

PCNDIDE0047

Eriodictin

Canonical SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0048

Eriodyctiol (flavanone)

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0049

Erlangerin B

Canonical SMILES: CC(=O)OC12C(CC3=CC(=C(C(=C3C1C4=CC5=C(C=C4)OCO5)OC)OC)OC)COC2=O

Class: Lignan lactones

Disease: AD

PCNDIDE0050

Erlangerin D

Canonical SMILES: CC(=O)OC12C(C3=CC4=COC=C4C=C3CC1(COC2=O)O)C5=CC(=C(C(=C5)OC)OC)OC

Class: Lignan lactones

Disease: AD, PD

PCNDIDE0051

Ermanin

Canonical SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDE0052

Erucic Acid

Canonical SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, PD

PCNDIDE0053

Erysodienone

Canonical SMILES: COC1=C(C=C2CCN3CCC4=CC(=O)C(=CC43C2=C1)OC)O

Class: Erythrina alkaloids

Disease: AD

PCNDIDE0054

Erysodine

Canonical SMILES: COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1

Class: Erythrina alkaloids

Disease: AD, PD

PCNDIDE0058

Erysotrine

Canonical SMILES: COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1

Class: Erythrina alkaloids

Disease: AD, PD

PCNDIDE0060

Erythraline

Canonical SMILES: COC1CC23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1

Class: Erythrina alkaloids

Disease: AD

PCNDIDE0061

Erythrocentaurin

Canonical SMILES: C1COC(=O)C2=CC=CC(=C21)C=O

Class: Benzopyrans

Disease: AD

PCNDIDE0062

Erythronilic acid

Canonical SMILES: CC(C(C)O)C(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDE0063

Escin

Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDE0064

escin Ib

Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDE0065

Esculetin

Canonical SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)O

Class: Coumarins and derivatives

Disease: AD, PD, Huntington disease

PCNDIDE0066

Esculin

Canonical SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDE0067

Eseramine

Canonical SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDE0068

Eseridine

Canonical SMILES: CC12CCN(OC1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

Class: Indoles and derivatives

Disease: AD

PCNDIDE0069

Estradiol

Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDE0070

Estragole

Canonical SMILES: COC1=CC=C(C=C1)CC=C

Class: Phenol ethers

Disease: AD, PD

PCNDIDE0071

Estriol

Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDE0072

Estrone

Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDE0073

Ethanolamine

Canonical SMILES: C(CO)N

Class: Organonitrogen compounds

Disease: AD

PCNDIDE0074

Ethanone, 1-(5,7,8-trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-

Canonical SMILES: CC(=O)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC

Class: Benzopyrans

Disease: AD, PD

PCNDIDE0075

Ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Canonical SMILES: CCOC(=O)C1=CCCN(C1)C

Class:

Disease: AD

PCNDIDE0076

Ethyl 2-hydroxyisobutyrate

Canonical SMILES: CCOC(=O)C(C)(C)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDE0077

Ethyl 2-hydroxyquinoline-4-carboxylate

Canonical SMILES: CCOC(=O)C1=CC(=O)NC2=CC=CC=C21

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDE0078

Ethyl 3,3-dimethylacrylate

Canonical SMILES: CCOC(=O)C=C(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDE0079

Ethyl 3,4-dihydroxybenzoate

Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDE0080

Ethyl 4-methoxybenzoate

Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDE0081

Ethyl 4-methylbenzoate

Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDE0082

Ethyl Acetate

Canonical SMILES: CCOC(=O)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDE0083

Ethyl alpha-D-fructofuranoside

Canonical SMILES: CCOC1(C(C(C(O1)CO)O)O)CO

Class: Organooxygen compounds

Disease: AD

PCNDIDE0085

Ethyl brevifolincarboxylate

Canonical SMILES: CCOC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O

Class: Isocoumarins and derivatives

Disease: AD

PCNDIDE0086

Ethyl butyrate

Canonical SMILES: CCCC(=O)OCC

Class: Fatty Acyls

Disease: AD

PCNDIDE0087

Ethyl caffeate

Canonical SMILES: CCOC(=O)C=CC1=CC(=C(C=C1)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDE0088

Ethyl cinnamate

Canonical SMILES: CCOC(=O)C=CC1=CC=CC=C1

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDE0089

Ethyl dodecanoate

Canonical SMILES: CCCCCCCCCCCC(=O)OCC

Class: Fatty Acyls

Disease: AD

PCNDIDE0090

Ethyl gallate

Canonical SMILES: CCOC(=O)C1=CC(=C(C(=C1)O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDE0091

Ethyl isobutyrate

Canonical SMILES: CCOC(=O)C(C)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDE0092

Ethyl isopropyl ether

Canonical SMILES: CCOC(C)C

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDE0093

Ethyl Linoleate

Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OCC

Class: Fatty Acyls

Disease: AD

PCNDIDE0094

Ethyl linolenate

Canonical SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OCC

Class: Fatty Acyls

Disease: AD

PCNDIDE0095

Ethyl oleate

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC

Class: Fatty Acyls

Disease: AD, Huntington disease

PCNDIDE0096

Ethyl propionate

Canonical SMILES: CCC(=O)OCC

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDE0097

Ethyl rosmarinate

Canonical SMILES: CCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDE0098

Ethyl vanillate

Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)O)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDE0099

Ethylene Glycol

Canonical SMILES: C(CO)O

Class: Organooxygen compounds

Disease: AD

PCNDIDE0100

Ethylparaben

Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDE0101

Etilevodopa

Canonical SMILES: CCOC(=O)C(CC1=CC(=C(C=C1)O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDE0102

Eucalyptol

Canonical SMILES: CC1(C2CCC(O1)(CC2)C)C

Class: Oxanes

Disease: AD, Meningitis, Myasthenia Gravis

PCNDIDE0103

Eucarvone

Canonical SMILES: CC1=CC=CC(CC1=O)(C)C

Class: Prenol lipids

Disease: AD

PCNDIDE0104

Euchrestine B

Canonical SMILES: CC1=CC2=C(C=C1O)NC3=C2C=CC(=C3CC=C(C)CCC=C(C)C)OC

Class: Indoles and derivatives

Disease: AD

PCNDIDE0105

Eucommin A

Canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC

Class: Lignan glycosides

Disease: AD

PCNDIDE0106

Eucommiol

Canonical SMILES: C1C(C(C(=C1CO)CO)CCO)O

Class: Prenol lipids

Disease: AD

PCNDIDE0107

Eugenin

Canonical SMILES: CC1=CC(=O)C2=C(C=C(C=C2O1)OC)O

Class: Benzopyrans

Disease: AD

PCNDIDE0108

Eugenol

Canonical SMILES: COC1=C(C=CC(=C1)CC=C)O

Class: Phenols

Disease: AD, Huntington disease, Meningitis

PCNDIDE0109

Eugenone

Canonical SMILES: CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC

Class: Organooxygen compounds

Disease: AD

PCNDIDE0110

Eupaformosanin

Canonical SMILES: CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDE0111

Eupahyssopin

Canonical SMILES: CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O3)CO

Class: Prenol lipids

Disease: AD

PCNDIDE0112

Eupalitin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDE0113

Eupatilin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC

Class: Flavonoids

Disease: AD, PD, Huntington disease

PCNDIDE0114

Eupatin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDE0115

Eupatolide

Canonical SMILES: CC1=CC2C(C(CC(=CCC1)C)O)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD

PCNDIDE0116

Eupatolitin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDE0117

Eupatorin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O

Class: Flavonoids

Disease: AD, Myasthenia Gravis

PCNDIDE0118

Euphorbetin

Canonical SMILES: C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDE0119

Euponin

Canonical SMILES: CC=C(C)C(=O)OC1CC(=C2CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)CO

Class: Prenol lipids

Disease: AD

PCNDIDE0120

Eurycarpin A

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDE0121

Euxanthone

Canonical SMILES: C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDE0123

Evodiamide

Canonical SMILES: CNC1=CC=CC=C1C(=O)N(C)CCC2=CNC3=CC=CC=C32

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDE0125

Evodol

Canonical SMILES: CC1(C2=C(C(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDF0001

Fagaramide

Canonical SMILES: CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2

Class: Benzodioxoles

Disease: AD

PCNDIDF0002

Fagaridine

Canonical SMILES: C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDF0003

Falcarindiol

Canonical SMILES: CCCCCCCC=CC(C#CC#CC(C=C)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDF0004

Falcarinol

Canonical SMILES: CCCCCCCC=CCC#CC#CC(C=C)O

Class: Fatty Acyls

Disease: AD

PCNDIDF0005

Fallacinol

Canonical SMILES: COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO

Class: Anthracenes

Disease: AD

PCNDIDF0006

Fangchinoline

Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC

Class:

Disease: AD

PCNDIDF0007

Farnesol

Canonical SMILES: CC(=CCCC(=CCCC(=CCO)C)C)C

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDF0008

Farrerol

Canonical SMILES: CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)O

Class: Flavonoids

Disease: AD

PCNDIDF0009

Fastigilin B

Canonical SMILES: CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDF0010

Fenchone

Canonical SMILES: CC1(C2CCC(C2)(C1=O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDF0011

Fenchyl acetate

Canonical SMILES: CC(=O)OC1C(C2CCC1(C2)C)(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDF0012

Fenfangjine B

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)O)OC

Class:

Disease: AD

PCNDIDF0013

Fenfangjine F

Canonical SMILES: CN(C)CC(C1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2)O

Class: 6,6a-secoaporphines

Disease: AD

PCNDIDF0014

Fenugreekine

Canonical SMILES: C1=CC(=NC(=C1)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O

Class: Purine nucleotides

Disease: AD

PCNDIDF0015

Feralolide

Canonical SMILES: CC(=O)C1=C(C=C(C=C1O)O)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2

Class: Organooxygen compounds

Disease: AD

PCNDIDF0016

Feroxidin

Canonical SMILES: CC1CC(CC2=C1C(=CC(=C2)O)O)O

Class: Tetralins

Disease: AD, PD

PCNDIDF0017

Ferruginol

Canonical SMILES: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDF0018

Ferujol

Canonical SMILES: CC(C)CCCC(=CCOC1=C(C=CC2=C1OC(=O)C=C2)O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDF0019

Ferulic acid

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDF0020

Fetidine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC

Class: Aporphines

Disease: AD, PD

PCNDIDF0021

Fisetin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDF0022

Fisetinidol

Canonical SMILES: C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDF0023

Flavanone

Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

Class: Flavonoids

Disease: AD, PD

PCNDIDF0024

Flavanone, 5,7-dihydroxy-6-methoxy-

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD

PCNDIDF0025

Flavanthrinin

Canonical SMILES: COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)O

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDF0026

Flavidin

Canonical SMILES: C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDF0027

Flavokawain b

Canonical SMILES: COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDF0028

Flavone

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2

Class: Flavonoids

Disease: AD, PD

PCNDIDF0029

Flavylium

Canonical SMILES: C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2

Class: Flavonoids

Disease: AD, PD

PCNDIDF0030

Flazin

Canonical SMILES: C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O

Class: Harmala alkaloids

Disease: AD

PCNDIDF0031

Flemiphilippinin C

Canonical SMILES: CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDF0032

Flopropione

Canonical SMILES: CCC(=O)C1=C(C=C(C=C1O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDF0033

Fluorene

Canonical SMILES: C1C2=CC=CC=C2C3=CC=CC=C31

Class: Fluorenes

Disease: AD

PCNDIDF0034

Fluoro-[(imino-lambda3-iodanyl)methylidene]-lambda3-iodane

Canonical SMILES: C(=IF)I=N

Class: Organoiodides

Disease: AD

PCNDIDF0035

Foeniculin, (E)-

Canonical SMILES: CC=CC1=CC=C(C=C1)OCC=C(C)C

Class: Phenol ethers

Disease: AD

PCNDIDF0036

Folic Acid

Canonical SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDF0037

Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-

Canonical SMILES: CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=C(C(=C(C=C4)OC)OC)O

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDF0038

Formic acid, copper salt

Canonical SMILES: C(=O)O.[Cu]

Class: Carboxylic acids and derivatives

Disease: AD, Canavan

PCNDIDF0039

Formononetin

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDF0040

Forskolin

Canonical SMILES: CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDF0041

Forsythialan B

Canonical SMILES: COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC(=CC(=C3)OC)O)OC

Class: Furanoid lignans

Disease: AD

PCNDIDF0042

Forsythiaside

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDF0043

Forsythoside B

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDF0044

Forsythoside F

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDF0046

Frangulin B

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O

Class: Anthracenes

Disease: AD

PCNDIDF0047

Fraxetin

Canonical SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDF0048

Fraxin

Canonical SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDF0049

Fraxinellone

Canonical SMILES: CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3

Class: Isobenzofurans

Disease: AD, PD

PCNDIDF0050

Fraxinol

Canonical SMILES: COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDF0051

Friedelin

Canonical SMILES: CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDF0052

Frutinone A

Canonical SMILES: C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDF0053

Fucoxanthin

Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C

Class: Prenol lipids

Disease: AD

PCNDIDF0054

Fukinolic acid

Canonical SMILES: C1=CC(=C(C=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDF0055

Fukugetin

Canonical SMILES: C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDF0057

Furaneol

Canonical SMILES: CC1C(=O)C(=C(O1)C)O

Class: Dihydrofurans

Disease: AD

PCNDIDF0059

Futoquinol

Canonical SMILES: CC(=CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC

Class: Prenol lipids

Disease: AD

PCNDIDG0001

Gaillardin

Canonical SMILES: CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0002

Galactoarabinan

Canonical SMILES: CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)OC)O)O)OC)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDG0003

Galanal A

Canonical SMILES: CC1(CCCC2(C1CCC3(C2CC=C(CC3O)C=O)C=O)C)C

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDG0004

Galangin

Canonical SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDG0005

Galantamine

Canonical SMILES: CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O

Class: Amaryllidaceae alkaloids

Disease: AD, PD

PCNDIDG0006

Galbacin

Canonical SMILES: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C

Class: Furanoid lignans

Disease: AD

PCNDIDG0007

Galgravin

Canonical SMILES: CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C

Class: Furanoid lignans

Disease: AD, PD

PCNDIDG0008

Gallic Acid

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDG0009

Gallocatechin

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

Class: Flavonoids

Disease: AD, Epilepsy

PCNDIDG0010

Gallocatechin-(4alpha->8)-epigallocatechin

Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0011

Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin

Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0012

Gallotannin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDG0013

Gambirine

Canonical SMILES: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)O

Class: Corynanthean-type alkaloids

Disease: AD

PCNDIDG0015

gamma-Aminobutyric acid hydrochloride

Canonical SMILES: C(CC(=O)O)CN.Cl

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDG0016

gamma-Asarone

Canonical SMILES: COC1=CC(=C(C=C1CC=C)OC)OC

Class: Phenol ethers

Disease: AD, PD

PCNDIDG0017

gamma-Butyrolactone

Canonical SMILES: C1CC(=O)OC1

Class: Lactones

Disease: AD

PCNDIDG0018

gamma-Curcumene

Canonical SMILES: CC1=CC=C(CC1)C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0020

gamma-Linolenic acid

Canonical SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDG0021

Gamma-nonalactone

Canonical SMILES: CCCCCC1CCC(=O)O1

Class: Lactones

Disease: AD

PCNDIDG0022

gamma-Oryzanol

Canonical SMILES: CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDG0023

gamma-Selinene

Canonical SMILES: CC(=C1CCC2(CCCC(=C)C2C1)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0024

gamma-Terpinene

Canonical SMILES: CC1=CCC(=CC1)C(C)C

Class: Unsaturated hydrocarbons

Disease: AD, PD

PCNDIDG0025

gamma-Terpineol

Canonical SMILES: CC(=C1CCC(CC1)(C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDG0026

gamma-Terpinyl acetate

Canonical SMILES: CC(=C1CCC(CC1)(C)OC(=O)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0028

gamma-Tocotrienol

Canonical SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0029

Gamma-undecalactone

Canonical SMILES: CCCCCCCC1CCC(=O)O1

Class: Lactones

Disease: AD

PCNDIDG0030

Gancaonin A

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDG0031

Gancaonin B

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)OC)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0032

Gancaonin G

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0033

Gancaonin H

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0034

Ganhuangenin

Canonical SMILES: COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0035

garcinone B

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C

Class: Benzopyrans

Disease: AD

PCNDIDG0036

Gardenin D

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0038

Gaultherin

Canonical SMILES: COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDG0040

Gelsemicine

Canonical SMILES: CCC1C2CC3C4(CC(C2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC

Class: Gelsemium alkaloids

Disease: AD

PCNDIDG0041

Gelsemin

Canonical SMILES: CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C

Class: Gelsemium alkaloids

Disease: AD

PCNDIDG0042

Gemin A

Canonical SMILES: C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C7C(O6)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDG0043

Genipin

Canonical SMILES: COC(=O)C1=COC(C2C1CC=C2CO)O

Class: Prenol lipids

Disease: AD

PCNDIDG0044

Geniposide

Canonical SMILES: COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0045

Geniposidic acid

Canonical SMILES: C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO

Class: Prenol lipids

Disease: AD

PCNDIDG0046

Genistein

Canonical SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

Class: Isoflavonoids

Disease: AD, Encephalitits, Meningitis, Multiple sclreosis

PCNDIDG0047

Genistin

Canonical SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDG0048

Genkwanin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0049

Gentiacaulein

Canonical SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDG0050

Gentianaine

Canonical SMILES: C1COC(=O)C(=C1O)C=N

Class: Pyrans

Disease: AD

PCNDIDG0051

Gentianamine

Canonical SMILES: C=CC1=CN=CC2=C1C(COC2=O)CO

Class: Pyranopyridines

Disease: AD

PCNDIDG0052

Gentianidine

Canonical SMILES: CC1=CC2=C(C=N1)C(=O)OCC2

Class: Pyranopyridines

Disease: AD, PD

PCNDIDG0053

Gentianine

Canonical SMILES: C=CC1=CN=CC2=C1CCOC2=O

Class: Pyranopyridines

Disease: AD, PD

PCNDIDG0054

Gentiatibetine

Canonical SMILES: CC1=NC=CC2=C1C(OCC2)O

Class: Pyranopyridines

Disease: AD

PCNDIDG0055

Gentiopicroside

Canonical SMILES: C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDG0056

Gentisein

Canonical SMILES: C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O

Class: Benzopyrans

Disease: AD

PCNDIDG0057

Gentisin

Canonical SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O

Class: Benzopyrans

Disease: AD

PCNDIDG0058

Geraniol

Canonical SMILES: CC(=CCCC(=CCO)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0059

Geranyl isobutyrate

Canonical SMILES: CC(C)C(=O)OCC=C(C)CCC=C(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDG0060

Geranyl propionate

Canonical SMILES: CCC(=O)OCC=C(C)CCC=C(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDG0061

Geranylgeraniol

Canonical SMILES: CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDG0063

Germacrene D

Canonical SMILES: CC1=CCCC(=C)C=CC(CC1)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDG0064

Gibberellin A7

Canonical SMILES: CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O

Class: Prenol lipids

Disease: AD

PCNDIDG0065

Gibberellin A95

Canonical SMILES: CC12CC=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O

Class: Prenol lipids

Disease: AD

PCNDIDG0067

Gingerdiol

Canonical SMILES: CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O

Class: Phenols

Disease: AD

PCNDIDG0068

Gingerdione

Canonical SMILES: CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD

PCNDIDG0069

Gingerenone A

Canonical SMILES: COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O

Class: Diarylheptanoids

Disease: AD

PCNDIDG0070

Gingerenone B

Canonical SMILES: COC1=CC(=CC(=C1O)OC)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC

Class: Diarylheptanoids

Disease: AD

PCNDIDG0072

Ginkgetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDG0073

Ginkgolic acid

Canonical SMILES: CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDG0074

Ginkgolide B

Canonical SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O

Class: Prenol lipids

Disease: AD, Encephalitits, Meningitis

PCNDIDG0075

ginkgolide-A

Canonical SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O

Class: Prenol lipids

Disease: AD

PCNDIDG0076

ginkgolide-C

Canonical SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O

Class: Prenol lipids

Disease: AD

PCNDIDG0077

ginkgolide-J

Canonical SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O

Class: Prenol lipids

Disease: AD

PCNDIDG0078

Ginsenoside F1

Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDG0080

Ginsenoside Rf

Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDG0082

Ginsenoside Rh2

Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C

Class: Prenol lipids

Disease: AD, Huntington disease, Myasthenia Gravis

PCNDIDG0083

Ginsenoside Ro

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDG0084

ginsenoside-Rd

Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDG0085

Ginsenosides

Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDG0086

Ginsenoyne A

Canonical SMILES: C=CCCCCCC1C(O1)CC#CC#CC(C=C)O

Class: Fatty Acyls

Disease: AD

PCNDIDG0087

Ginsenoyne B

Canonical SMILES: C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl

Class: Halohydrins

Disease: AD

PCNDIDG0088

Ginsenoyne D

Canonical SMILES: CCCCCCCC1C(O1)CC#CC#CC(CC)O

Class: Fatty Acyls

Disease: AD

PCNDIDG0089

Ginsenoyne E

Canonical SMILES: CCCCCCCC1C(O1)CC#CC#CC(=O)C=C

Class: Organooxygen compounds

Disease: AD

PCNDIDG0090

Girinimbine

Canonical SMILES: CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42

Class: Indoles and derivatives

Disease: AD

PCNDIDG0091

Gitogenin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0092

Glabranin

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)C

Class: Flavonoids

Disease: AD

PCNDIDG0093

Glabrene

Canonical SMILES: CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0094

Glabridin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDG0095

Glabrone

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDG0096

Glaucine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC

Class: Aporphines

Disease: AD, PD

PCNDIDG0097

Glaziovine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC

Class: Proaporphines

Disease: AD

PCNDIDG0098

Glechomanolide

Canonical SMILES: CC1=CCC2=C(C(=O)OC2CC(=CCC1)C)C

Class: Prenol lipids

Disease: AD

PCNDIDG0099

Glepidotin A

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)O)C

Class: Flavonoids

Disease: AD

PCNDIDG0100

Glepidotin B

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C

Class: Flavonoids

Disease: AD

PCNDIDG0101

Globeflowery acid

Canonical SMILES: CC1(CCC2=C(O1)C(=CC(=C2)C(=O)O)OC)C

Class: Benzopyrans

Disease: AD, PD

PCNDIDG0102

Glucosyringic acid

Canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)O

Class: Tannins

Disease: AD

PCNDIDG0103

Glutamic Acid

Canonical SMILES: C(CC(=O)O)C(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDG0104

Glutamine

Canonical SMILES: C(CC(=O)N)C(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDG0105

Glutamyl-Histidine

Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CCC(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDG0106

Glutathione

Canonical SMILES: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDG0107

Glyasperin B

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDG0108

Glyasperin C

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OCC(C2)C3=C(C=C(C=C3)O)O)OC)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDG0109

Glyasperin F

Canonical SMILES: CC1(C=CC2=C(C=CC(=C2O1)C3COC4=CC(=CC(=C4C3=O)O)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0110

Glyceollin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0113

Glycitein

Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDG0114

Glycitin

Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDG0115

Glycosminine

Canonical SMILES: C1=CC=C(C=C1)CC2=NC3=CC=CC=C3C(=O)N2

Class: Diazanaphthalenes

Disease: AD

PCNDIDG0116

Glycycoumarin

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C

Class: Isoflavonoids

Disease: AD, PD, Huntington disease

PCNDIDG0117

Glycyrin

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0118

Glycyrol

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C

Class: Isoflavonoids

Disease: AD

PCNDIDG0119

Glycyrrhetinic acid

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

Class: Prenol lipids

Disease: AD, PD, Huntington disease

PCNDIDG0121

Glycyrrhiza flavonol A

Canonical SMILES: CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)C

Class: Flavonoids

Disease: AD, PD

PCNDIDG0122

Glycyrrhizic acid

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C

Class: Prenol lipids

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDG0123

Glycyrrhizic Acid Monoammonium Salt

Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+]

Class: Prenol lipids

Disease: AD

PCNDIDG0124

Glyoxylic acid

Canonical SMILES: C(=O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDG0125

Glyzaglabrin

Canonical SMILES: C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDG0126

Gnaphaliin

Canonical SMILES: COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0128

Gomisin H

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC

Class: Tannins

Disease: AD

PCNDIDG0129

Gomisin J

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O

Class: Tannins

Disease: AD, PD

PCNDIDG0130

Gomisin K2, (+)-

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)O

Class: Tannins

Disease: AD

PCNDIDG0131

Gomisin M2

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3

Class: Tannins

Disease: AD, PD

PCNDIDG0132

gomisin N

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3

Class: Tannins

Disease: AD, PD

PCNDIDG0133

Gomisin O

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)OC)OC)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDG0134

Gomisin S

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)O)OC)OC)OC)OC)OC)O

Class: Tannins

Disease: AD

PCNDIDG0135

Gossypetin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDG0136

Gossypetin 3,4'-dimethyl ether

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDG0137

Gossypetin 3-methyl ether

Canonical SMILES: COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0138

Gossypetin hexamethyl ether

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDG0139

Gossypin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDG0140

Gossypol

Canonical SMILES: CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDG0141

Gramine

Canonical SMILES: CN(C)CC1=CNC2=CC=CC=C21

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDG0142

Granatin A

Canonical SMILES: C1C2C3C(C(C(O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)O

Class: Tannins

Disease: AD

PCNDIDG0143

Grandidentatin

Canonical SMILES: C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDG0145

Grevillol

Canonical SMILES: CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O

Class: Phenols

Disease: AD

PCNDIDG0146

Grifolin

Canonical SMILES: CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC=C(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0147

Groenlandicine

Canonical SMILES: COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC5=C(C4=C3)OCO5)O

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDG0148

Guaiazulene

Canonical SMILES: CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0149

Guaiene

Canonical SMILES: CC1CCC(=C(C)C)CC2=C1CCC2C

Class: Prenol lipids

Disease: AD, PD

PCNDIDG0150

Guggulsterol II

Canonical SMILES: CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDG0151

Guggulsterol IV

Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(=O)C4)C)O)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDG0152

Guggulsterone

Canonical SMILES: CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDG0154

Guvacine

Canonical SMILES: C1CNCC(=C1)C(=O)O

Class:

Disease: AD

PCNDIDG0155

Guvacoline

Canonical SMILES: COC(=O)C1=CCCNC1

Class:

Disease: AD

PCNDIDH0001

Haemocorin

Canonical SMILES: COC1=C(C2=C3C(=C1)C=C(C(=O)C3=C(C=C2)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

Class: Naphthalenes

Disease: AD

PCNDIDH0002

Hamamelofuranose 2'5'-digallate

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDH0003

Hancinone C

Canonical SMILES: CC(=CC1=CC(=C(C(=C1)OC)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC

Class: Prenol lipids

Disease: AD

PCNDIDH0004

Haplopine

Canonical SMILES: COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O

Class: Quinolines and derivatives

Disease: AD

PCNDIDH0005

Harmaline

Canonical SMILES: CC1=NCCC2=C1NC3=C2C=CC(=C3)OC

Class: Harmala alkaloids

Disease: AD

PCNDIDH0006

Harmalol

Canonical SMILES: CC1=NCCC2=C1NC3=C2C=CC(=C3)O

Class: Harmala alkaloids

Disease: AD

PCNDIDH0007

Harman

Canonical SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23

Class: Harmala alkaloids

Disease: AD, PD

PCNDIDH0008

Harmine

Canonical SMILES: CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC

Class: Harmala alkaloids

Disease: AD, PD

PCNDIDH0009

Harpagoside

Canonical SMILES: CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

Class: Prenol lipids

Disease: AD, PD

PCNDIDH0010

Hederagenin

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDH0011

Helichrysin A

Canonical SMILES: C1C(OC2=C(C1=O)C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

Class: Flavonoids

Disease: AD

PCNDIDH0012

Hemerocallone

Canonical SMILES: COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4

Class: Isoflavonoids

Disease: AD, PD

PCNDIDH0013

Hentriacontane

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Class: Saturated hydrocarbons

Disease: AD

PCNDIDH0014

Heptadecanoic acid

Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDH0016

Herbacetin

Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDH0017

Hernandezine

Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC

Class: Tannins

Disease: AD, PD

PCNDIDH0018

Hesperidin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD, Multiple sclreosis

PCNDIDH0019

Heterodendrin

Canonical SMILES: CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDH0020

Heterotropan

Canonical SMILES: CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C

Class: Cyclobutane lignans

Disease: AD

PCNDIDH0022

Hexacosane

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC

Class: Saturated hydrocarbons

Disease: AD

PCNDIDH0025

Hexahydrocurcumin

Canonical SMILES: COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O

Class: Diarylheptanoids

Disease: AD

PCNDIDH0026

Hexandraside D

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDH0027

Hexandraside E

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDH0028

Hexatriacontane

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Class: Saturated hydrocarbons

Disease: AD

PCNDIDH0031

Higenamine

Canonical SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDH0040

Hinokinin

Canonical SMILES: C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

Class: Furanoid lignans

Disease: AD

PCNDIDH0041

Hippeastrine

Canonical SMILES: CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O

Class: Amaryllidaceae alkaloids

Disease: AD

PCNDIDH0042

Hirsuteine

Canonical SMILES: COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC

Class: Corynanthean-type alkaloids

Disease: AD, PD

PCNDIDH0043

Hirsutine

Canonical SMILES: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34

Class: Corynanthean-type alkaloids

Disease: AD, PD

PCNDIDH0044

Hispanolone

Canonical SMILES: CC1C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C

Class: Prenol lipids

Disease: AD, PD, Huntington disease

PCNDIDH0045

Hispidulin

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDH0047

Histidine

Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDH0049

Holaphylline

Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDH0050

Homoaromoline

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC

Class:

Disease: AD, PD

PCNDIDH0052

Homocarnosine

Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN

Class: Peptidomimetics

Disease: AD

PCNDIDH0053

Homochelidonine

Canonical SMILES: CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4CC3O)OCO5

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDH0054

Homogentisic acid

Canonical SMILES: C1=CC(=C(C=C1O)CC(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDH0055

Homovanillyl alcohol

Canonical SMILES: COC1=C(C=CC(=C1)CCO)O

Class: Phenols

Disease: AD, PD

PCNDIDH0056

Honokiol

Canonical SMILES: C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C

Class: Benzene and substituted derivatives

Disease: AD, PD, Meningitis

PCNDIDH0057

Hordenine

Canonical SMILES: CN(C)CCC1=CC=C(C=C1)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDH0058

Hotrienol

Canonical SMILES: CC(=C)C=CCC(C)(C=C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDH0059

Hovenine A

Canonical SMILES: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)NC

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDH0060

Huajiaosimuline

Canonical SMILES: CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C

Class: Quinolines and derivatives

Disease: AD

PCNDIDH0061

Humulone

Canonical SMILES: CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDH0062

huperzine-B

Canonical SMILES: CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4

Class: Phenanthrolines

Disease: AD

PCNDIDH0064

Hydrogen isocyanide

Canonical SMILES: [C-]#[NH+]

Class: Other non-metal organides

Disease: AD

PCNDIDH0065

Hydroquinone

Canonical SMILES: C1=CC(=CC=C1O)O

Class: Phenols

Disease: AD, PD, Meningitis

PCNDIDH0066

Hydroxyacetone

Canonical SMILES: CC(=O)CO

Class: Organooxygen compounds

Disease: AD

PCNDIDH0067

Hydroxyevodiamine

Canonical SMILES: CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=C(N3)C=CC(=C5)O

Class: Indoles and derivatives

Disease: AD

PCNDIDH0068

Hydroxysafflor Yellow A

Canonical SMILES: C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD, Huntington disease

PCNDIDH0069

Hydroxysanguinarine

Canonical SMILES: CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6

Class: Quinolines and derivatives

Disease: AD

PCNDIDH0070

Hydroxytyrosol

Canonical SMILES: C1=CC(=C(C=C1CCO)O)O

Class: Phenols

Disease: AD, PD

PCNDIDH0071

Hymecromone

Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDH0072

Hyoscine

Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

Class: Hydroxy acids and derivatives

Disease: AD, Epilepsy

PCNDIDH0073

Hyoscyamine

Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

Class: Tropane alkaloids

Disease: AD, PD

PCNDIDH0074

Hypaconitine

Canonical SMILES: CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC

Class: Prenol lipids

Disease: AD, PD

PCNDIDH0075

Hypaphorine

Canonical SMILES: C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDH0077

Hypericin

Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O

Class: Pyrenes

Disease: AD, PD

PCNDIDH0079

Hypolaetin

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDH0080

Hypolaetin-8-glucoside

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDI0001

Ibogaine

Canonical SMILES: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

Class: Ibogan-type alkaloids

Disease: AD, PD

PCNDIDI0002

Iboxygaine

Canonical SMILES: CC(C1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O

Class: Ibogan-type alkaloids

Disease: AD

PCNDIDI0005

Icariside C(1)

Canonical SMILES: CC(=CCCC(C)(C=C)O)CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDI0006

Icariside I

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDI0007

Icaritin

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C

Class: Flavonoids

Disease: AD

PCNDIDI0008

Icosapent

Canonical SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDI0009

Idaein

Canonical SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O.[Cl-]

Class: Flavonoids

Disease: AD

PCNDIDI0010

Ikarisoside C

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDI0011

Imperatorin

Canonical SMILES: CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDI0013

Indican

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDI0014

Indigo

Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O

Class: Indoles and derivatives

Disease: AD

PCNDIDI0015

Indirubin

Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O

Class: Indoles and derivatives

Disease: AD, Myasthenia Gravis

PCNDIDI0017

Indole-3-acetic acid

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O

Class: Indoles and derivatives

Disease: AD

PCNDIDI0018

Indole-3-carbinol

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CO

Class: Indoles and derivatives

Disease: AD

PCNDIDI0019

Indole-3-carboxylic acid

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O

Class: Indoles and derivatives

Disease: AD

PCNDIDI0021

Indolo[2,1-b]quinazoline-6,12-dione

Canonical SMILES: C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2

Class: Diazanaphthalenes

Disease: AD, PD

PCNDIDI0022

Inophyllum E

Canonical SMILES: CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C

Class: Neoflavonoids

Disease: AD

PCNDIDI0023

Inosine

Canonical SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O

Class: Purine nucleosides

Disease: AD, PD

PCNDIDI0024

Integerrimine

Canonical SMILES: CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

Class: Macrolides and analogues

Disease: AD

PCNDIDI0025

Interiotherin A

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDI0026

Iridin

Canonical SMILES: COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0027

Iriflophenone

Canonical SMILES: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDI0028

Irigenin

Canonical SMILES: COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0029

Irilone

Canonical SMILES: C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0030

Irisflorentin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4

Class: Isoflavonoids

Disease: AD, PD

PCNDIDI0031

Irisolidone

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O

Class: Isoflavonoids

Disease: AD, Meningitis

PCNDIDI0032

Irisolone

Canonical SMILES: COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0033

Irisquinone

Canonical SMILES: CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC

Class: Organooxygen compounds

Disease: AD

PCNDIDI0034

Iristectorigenin A

Canonical SMILES: COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0035

Iristectorigenin B

Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDI0037

Isatidine

Canonical SMILES: CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C

Class:

Disease: AD

PCNDIDI0038

Isatin

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDI0040

Isoalantolactone

Canonical SMILES: CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C

Class: Prenol lipids

Disease: AD, PD

PCNDIDI0041

Isoamyl isovalerate

Canonical SMILES: CC(C)CCOC(=O)CC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDI0042

Isoamylamine

Canonical SMILES: CC(C)CCN

Class: Organonitrogen compounds

Disease: AD

PCNDIDI0043

Isoaromadendrene epoxide

Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C

Class: Prenol lipids

Disease: AD

PCNDIDI0044

Isobaimuxinol

Canonical SMILES: CC1(C2CCC3(CCCC(C3(C2)O1)CO)C)C

Class: Prenol lipids

Disease: AD

PCNDIDI0045

Isobavachalcone

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDI0046

Isobavachin

Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDI0047

Isobrucine N-oxide

Canonical SMILES: COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)[O-])OC

Class: Strychnos alkaloids

Disease: AD

PCNDIDI0048

Isobutyl benzoate

Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDI0049

Isobutyl cinnamate

Canonical SMILES: CC(C)COC(=O)C=CC1=CC=CC=C1

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDI0050

Isobutyl isovalerate

Canonical SMILES: CC(C)CC(=O)OCC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDI0051

Isobutyric acid

Canonical SMILES: CC(C)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDI0052

Isobutyrophenone

Canonical SMILES: CC(C)C(=O)C1=CC=CC=C1

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDI0053

Isobutyrylshikonin

Canonical SMILES: CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

Class: Naphthalenes

Disease: AD, Meningitis

PCNDIDI0055

Isocorybulbine

Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)O

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDI0056

Isocorydine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC

Class: Aporphines

Disease: AD, PD

PCNDIDI0057

Isocryptotanshinone

Canonical SMILES: CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C

Class: Prenol lipids

Disease: AD

PCNDIDI0058

Isodeoxyelephantopin

Canonical SMILES: CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD, PD

PCNDIDI0059

Isodesacetyluvaricin

Canonical SMILES: CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDI0060

Isodihydrocostunolide

Canonical SMILES: CC1CCCC(=CC2C(CC1)C(=C)C(=O)O2)C

Class: Prenol lipids

Disease: AD

PCNDIDI0061

Isodihydrofutoquinol A

Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC

Class: Prenol lipids

Disease: AD, PD

PCNDIDI0062

Isoduartin

Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC

Class: Isoflavonoids

Disease: AD, PD

PCNDIDI0063

Isoengeletin

Canonical SMILES: CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDI0064

Isoeugenol

Canonical SMILES: CC=CC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD, Myasthenia Gravis

PCNDIDI0065

Isoeugenyl acetate

Canonical SMILES: CC=CC1=CC(=C(C=C1)OC(=O)C)OC

Class: Phenol esters

Disease: AD, PD

PCNDIDI0066

Isoevodiamine

Canonical SMILES: CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3

Class: Indoles and derivatives

Disease: AD, PD, Huntington disease

PCNDIDI0067

Isoferulic acid

Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDI0068

Isoflavone

Canonical SMILES: C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDI0069

Isoflavone, 2',4',5-trihydroxy-7-methoxy-

Canonical SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=C(C=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDI0070

Isoformononetin

Canonical SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0071

Isofraxidin

Canonical SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDI0072

Isofraxinellone

Canonical SMILES: CC1=CCCC2(C1C(=O)OC2C3=COC=C3)C

Class: Isobenzofurans

Disease: AD

PCNDIDI0073

Isogingerenone B

Canonical SMILES: COC1=CC(=CC(=C1O)OC)CCC(=O)C=CCCC2=CC(=C(C=C2)O)OC

Class: Diarylheptanoids

Disease: AD, PD

PCNDIDI0074

Isoglycyrol

Canonical SMILES: CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C

Class: Isoflavonoids

Disease: AD

PCNDIDI0075

Isogomphrenin I

Canonical SMILES: C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O)C(=O)O)C(=O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDI0076

Isogosferol

Canonical SMILES: CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDI0077

Isoguaiacin

Canonical SMILES: CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC

Class: Aryltetralin lignans

Disease: AD, PD

PCNDIDI0079

Isoimperatorin

Canonical SMILES: CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDI0081

Isoindigotin

Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)O)C3=C4C=CC=CC4=NC3=O

Class: Indoles and derivatives

Disease: AD

PCNDIDI0082

Isokaempferide

Canonical SMILES: COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

Class: Flavonoids

Disease: AD

PCNDIDI0083

Isokobusone

Canonical SMILES: CC1(CC2C1CCC(=C)C(CCC2=O)O)C

Class: Organooxygen compounds

Disease: AD

PCNDIDI0084

Isokurarinone

Canonical SMILES: CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C

Class: Flavonoids

Disease: AD

PCNDIDI0085

Isolapachol

Canonical SMILES: CC(C)C=CC1=C(C2=CC=CC=C2C(=O)C1=O)O

Class: Naphthalenes

Disease: AD, PD

PCNDIDI0086

Isolariciresinol

Canonical SMILES: COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O

Class: Aryltetralin lignans

Disease: AD

PCNDIDI0087

Isolicoflavonol

Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDI0088

Isoliquiritigenin

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Meningitis, Multiple sclreosis

PCNDIDI0089

Isoliquiritin

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDI0091

Isomangiferin

Canonical SMILES: C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

Class: Benzopyrans

Disease: AD

PCNDIDI0092

Isomeranzin

Canonical SMILES: CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC

Class: Coumarins and derivatives

Disease: AD

PCNDIDI0093

Isomyristicin

Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OCO2

Class: Benzodioxoles

Disease: AD, PD

PCNDIDI0094

Isoolivil

Canonical SMILES: COC1=C(C=C2C(C(C(CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O

Class: Aryltetralin lignans

Disease: AD

PCNDIDI0095

Isoorientin

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDI0096

Isopentyl benzoate

Canonical SMILES: CC(C)CCOC(=O)C1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDI0098

Isophthalate

Canonical SMILES: C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDI0099

Isophytol

Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O

Class: Prenol lipids

Disease: AD

PCNDIDI0100

Isopiline

Canonical SMILES: COC1=C(C(=C2C3=CC=CC=C3CC4C2=C1CCN4)O)OC

Class: Aporphines

Disease: AD

PCNDIDI0101

Isopimaric acid

Canonical SMILES: CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C

Class: Prenol lipids

Disease: AD

PCNDIDI0102

Isopimpinellin

Canonical SMILES: COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDI0103

Isoplumbagin

Canonical SMILES: CC1=CC(=O)C2=C(C1=O)C(=CC=C2)O

Class: Naphthalenes

Disease: AD

PCNDIDI0104

Isoponcimarin

Canonical SMILES: CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDI0105

Isopreleoheterin

Canonical SMILES: CC1C(=O)C(C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C)O

Class:

Disease: AD

PCNDIDI0106

Isopropyl acetate

Canonical SMILES: CC(C)OC(=O)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDI0107

Isopropyl Alcohol

Canonical SMILES: CC(C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDI0108

Isopropyl formate

Canonical SMILES: CC(C)OC=O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDI0109

Isopropyl methyl sulfide

Canonical SMILES: CC(C)SC

Class: Thioethers

Disease: AD, PD

PCNDIDI0111

Isopulegol

Canonical SMILES: CC1CCC(C(C1)O)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDI0112

Isopulegone

Canonical SMILES: CC1CCC(C(=O)C1)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDI0113

Isoquercetin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDI0115

Isoquercitrin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDI0116

Isorhamnetin

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD, PD, Huntington disease

PCNDIDI0117

Isorhoifolin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDI0118

Isorhyncophylline

Canonical SMILES: CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

Class: Indolizidines

Disease: AD, PD

PCNDIDI0119

Isorosmanol

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDI0120

Isosafrole

Canonical SMILES: CC=CC1=CC2=C(C=C1)OCO2

Class: Benzodioxoles

Disease: AD, PD

PCNDIDI0121

Isosativan

Canonical SMILES: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDI0123

Isoscopoletin

Canonical SMILES: COC1=C(C=C2C=CC(=O)OC2=C1)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDI0124

Isosinensetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDI0125

Isositsirikine

Canonical SMILES: CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34

Class: Corynanthean-type alkaloids

Disease: AD

PCNDIDI0126

Isotanshinone I

Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C4=C(C3=O)C(=CO4)C

Class: Prenol lipids

Disease: AD

PCNDIDI0127

Isotanshinone II

Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDI0128

Isotanshinone IIB

Canonical SMILES: CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO

Class: Prenol lipids

Disease: AD, PD

PCNDIDI0129

Isoterchebin

Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O

Class: Tannins

Disease: AD, PD

PCNDIDI0131

Isothymonin

Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O

Class: Flavonoids

Disease: AD

PCNDIDI0132

Isothymusin

Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDI0133

Isotorachrysone

Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O

Class: Naphthalenes

Disease: AD

PCNDIDI0134

Isotrifoliol

Canonical SMILES: COC1=CC(=CC2=C1C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O

Class: Isoflavonoids

Disease: AD

PCNDIDI0135

Isotrilobine

Canonical SMILES: CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC

Class:

Disease: AD, PD

PCNDIDI0136

Isouvaretin

Canonical SMILES: COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O

Class: Diarylheptanoids

Disease: AD

PCNDIDI0137

Isovaleric acid

Canonical SMILES: CC(C)CC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDI0138

Isovanillin

Canonical SMILES: COC1=C(C=C(C=C1)C=O)O

Class: Phenols

Disease: AD

PCNDIDI0139

Isovitexin

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDI0140

Isoxanthohumol

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C

Class: Flavonoids

Disease: AD

PCNDIDI0141

Isoyatein

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4

Class: Furanoid lignans

Disease: AD

PCNDIDI0142

Isozaluzanin C

Canonical SMILES: C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C

Class: Prenol lipids

Disease: AD, PD

PCNDIDI0143

Istanbulin-A

Canonical SMILES: CC1CCC(=O)C2C1(CC3=C(C(=O)OC3(C2)O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDI0144

Izmirine

Canonical SMILES: CC1OC2=C(O1)C3=C(C=CC4CC(=O)C=C(C4C(=CNC3)O)OC)C=C2

Class: Benzodioxoles

Disease: AD

PCNDIDJ0001

Jaceidin

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDJ0002

Jaceosidin

Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O

Class: Flavonoids

Disease: AD

PCNDIDJ0003

Jaligonic acid

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDJ0004

Jasmone

Canonical SMILES: CCC=CCC1=C(CCC1=O)C

Class: Organooxygen compounds

Disease: AD

PCNDIDJ0005

Jatamansin

Canonical SMILES: CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDJ0006

Jatrorrhizine

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Huntington disease

PCNDIDJ0007

Jioglutin D

Canonical SMILES: COC1CC2C(C(O1)OC)C3(C(C2O)O3)CO

Class: Oxanes

Disease: AD

PCNDIDJ0008

Jioglutin E

Canonical SMILES: CC1(CC(C2C1C(OC(C2)OC)OC)O)O

Class: Prenol lipids

Disease: AD

PCNDIDJ0009

Jioglutolide

Canonical SMILES: CC1(CC(C2C1COC(=O)C2)O)O

Class: Prenol lipids

Disease: AD

PCNDIDJ0010

Jubanine A

Canonical SMILES: CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDJ0011

Juglone

Canonical SMILES: C1=CC2=C(C(=O)C=CC2=O)C(=C1)O

Class: Naphthalenes

Disease: AD, PD

PCNDIDJ0013

Juniper camphor

Canonical SMILES: CC(=C1CCC2(CCCC(C2C1)(C)O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDK0001

kadsulignan L

Canonical SMILES: CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C

Class: Tannins

Disease: AD, PD

PCNDIDK0002

KadsulignanA

Canonical SMILES: CC1CC2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C(C1C)O3)OC)OC)OC)OC)OC

Class: Isocoumarans

Disease: AD

PCNDIDK0003

Kadsurenin K

Canonical SMILES: CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC

Class: Phenols

Disease: AD

PCNDIDK0004

Kadsurenin M

Canonical SMILES: CC1C(OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C=C3)OC)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDK0005

Kadsurenone

Canonical SMILES: CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD

PCNDIDK0006

Kadsurin

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC

Class: Tannins

Disease: AD

PCNDIDK0007

Kadsurin A

Canonical SMILES: CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4

Class: Benzodioxoles

Disease: AD

PCNDIDK0008

Kadsurin B

Canonical SMILES: CC1C(OC2(C1(C=C(C(C2)O)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4

Class: Benzodioxoles

Disease: AD, PD

PCNDIDK0009

Kadsutherin

Canonical SMILES: CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C

Class: Tannins

Disease: AD, PD

PCNDIDK0010

Kaempferide

Canonical SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDK0011

Kaempferitrin

Canonical SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0012

Kaempferol

Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDK0013

Kaempferol 3-arabinofuranoside 7-rhamnofuranoside

Canonical SMILES: CC(C1C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(O4)CO)O)O)C5=CC=C(C=C5)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0014

Kaempferol 3-O-arabinoside

Canonical SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0015

Kaempferol 3-p-coumarate

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0016

Kaempferol 7-alpha-L-arabinoside

Canonical SMILES: C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0017

kaempferol 7-O-glucoside

Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0018

Kaempferol-7-rhamnoside

Canonical SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDK0019

Kainic acid

Canonical SMILES: CC(=C)C1CNC(C1CC(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, PD, Encephalitits, Meningitis

PCNDIDK0020

Kakkatin

Canonical SMILES: COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDK0021

Kanzonol B

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2)C=CC(=O)C3=C(C=C(C=C3)O)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDK0022

Kanzonol F

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OCC3C2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C

Class: Isoflavonoids

Disease: AD

PCNDIDK0023

Karanjin

Canonical SMILES: COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4

Class: Flavonoids

Disease: AD

PCNDIDK0024

Kaurenoic acid

Canonical SMILES: CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDK0025

Kavain

Canonical SMILES: COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2

Class: Kavalactones

Disease: AD

PCNDIDK0027

Khellin

Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC

Class: Benzopyrans

Disease: AD

PCNDIDK0028

Khellol

Canonical SMILES: COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO

Class: Benzopyrans

Disease: AD

PCNDIDK0029

Kobusin

Canonical SMILES: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC

Class: Furanoid lignans

Disease: AD

PCNDIDK0030

Koparin

Canonical SMILES: COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDK0031

Koprutin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)[O-])O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O.[Na+]

Class: Flavonoids

Disease: AD

PCNDIDK0032

Kumatakenin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0033

Kuraridine

Canonical SMILES: CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C(=C)C)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDK0034

Kurarinol

Canonical SMILES: CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDK0035

Kurarinone

Canonical SMILES: CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

Class: Flavonoids

Disease: AD

PCNDIDK0036

Kushenin

Canonical SMILES: COC1=C(C=C2C(=C1)C3COC4=C(C3O2)C=CC(=C4)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDK0037

Kushenol C

Canonical SMILES: CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C

Class: Flavonoids

Disease: AD

PCNDIDK0038

Kushenol D

Canonical SMILES: CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)OC)O)C(=C)C)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDK0039

Kuwanon A

Canonical SMILES: CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDK0040

Kuwanon B

Canonical SMILES: CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C

Class: Flavonoids

Disease: AD

PCNDIDK0041

Kuwanon F

Canonical SMILES: CC(=CCCC1(C=CC2=CC(=C(C=C2O1)O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDK0042

Kuwanon S

Canonical SMILES: CC(=CCCC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDK0043

Kuwanon U

Canonical SMILES: CC(=CCCC(=CCC1=CC(=C(C=C1OC)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDK0044

Kynurenic acid

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDL0001

L-(-)-3-Phenyllactic acid

Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)O

Class: Phenylpropanoic acids

Disease: AD

PCNDIDL0002

l-(+)-Rhamnose monohydrate

Canonical SMILES: CC(C(C(C(C=O)O)O)O)O.O

Class: Organooxygen compounds

Disease: AD

PCNDIDL0004

L-2-Aminobutyric acid

Canonical SMILES: CCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0005

Laccaic acid D

Canonical SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O

Class: Anthracenes

Disease: AD

PCNDIDL0006

Lacinilene C 7-methyl ether

Canonical SMILES: CC1=CC2=C(C=C1OC)C(C(=O)C=C2C(C)C)(C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0007

Lactic Acid

Canonical SMILES: CC(C(=O)O)O

Class: Hydroxy acids and derivatives

Disease: AD

PCNDIDL0008

Lactucin

Canonical SMILES: CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO

Class: Lactones

Disease: AD

PCNDIDL0009

Lactucopicrin

Canonical SMILES: CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO

Class: Phenols

Disease: AD

PCNDIDL0011

L-Alloisoleucine

Canonical SMILES: CCC(C)C(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0012

Laminine

Canonical SMILES: C[N+](C)(C)CCCCC(C(=O)[O-])N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0013

Lanceolarin

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDL0014

Lapachol

Canonical SMILES: CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C

Class: Naphthalenes

Disease: AD, PD

PCNDIDL0015

Lariciresinol

Canonical SMILES: COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O

Class: Furanoid lignans

Disease: AD

PCNDIDL0016

Laricitrin

Canonical SMILES: COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDL0017

Laudanine

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDL0018

Laudanosoline

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDL0019

Lauric Acid

Canonical SMILES: CCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDL0020

Laurifoline

Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C

Class: Aporphines

Disease: AD, PD

PCNDIDL0021

Laurolitsine

Canonical SMILES: COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O

Class: Aporphines

Disease: AD

PCNDIDL0022

Laurotetanine

Canonical SMILES: COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC

Class: Aporphines

Disease: AD, PD

PCNDIDL0024

Lawsaritol

Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDL0026

Ledane

Canonical SMILES: CC1CCC2C(C2(C)C)C3C1CCC3C

Class: Prenol lipids

Disease: AD

PCNDIDL0027

Ledebouriellol

Canonical SMILES: CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C

Class: Benzopyrans

Disease: AD, PD

PCNDIDL0028

Ledol

Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CCC2(C)O

Class: Prenol lipids

Disease: AD

PCNDIDL0029

Leiocarposide

Canonical SMILES: COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDL0030

Leojaponin

Canonical SMILES: CC1=C(C2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3

Class: Prenol lipids

Disease: AD

PCNDIDL0031

Leonticine

Canonical SMILES: CN(C)CCC1=C(C(=C(C=C1)OC)O)C=CC2=CC=C(C=C2)OC

Class: Stilbenes

Disease: AD, PD

PCNDIDL0032

Leonuridine

Canonical SMILES: CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDL0033

Leptodactylone

Canonical SMILES: COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC

Class: Coumarins and derivatives

Disease: AD

PCNDIDL0034

Letrozole

Canonical SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDL0035

Leucine

Canonical SMILES: CC(C)CC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0036

Leucocyanidin

Canonical SMILES: C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDL0037

Leucopelargonidin

Canonical SMILES: C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDL0038

Leukoefdin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDL0040

Levodopa

Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDL0041

Levomenol

Canonical SMILES: CC1=CCC(CC1)C(C)(CCC=C(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0043

Licoagrocarpin

Canonical SMILES: CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=CC(=C4)OC)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDL0044

Licoagroisoflavone

Canonical SMILES: CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O

Class: Isoflavonoids

Disease: AD

PCNDIDL0045

Licochalcone a

Canonical SMILES: CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD

PCNDIDL0046

Licochalcone B

Canonical SMILES: COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDL0047

Licochalcone G

Canonical SMILES: CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDL0048

Licocoumarone

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD

PCNDIDL0049

Licoflavonol

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDL0050

Licoisoflavanone

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=CC(=CC(=C4C3=O)O)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDL0051

Licoisoflavone A

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDL0052

Licoisoflavone B

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDL0053

Licopyranocoumarin

Canonical SMILES: CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO

Class: Isoflavonoids

Disease: AD, PD

PCNDIDL0054

Licoricone

Canonical SMILES: CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C

Class: Isoflavonoids

Disease: AD

PCNDIDL0055

Lidocaine

Canonical SMILES: CCN(CC)CC(=O)NC1=C(C=CC=C1C)C

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDL0056

Lignan

Canonical SMILES: CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C

Class: Aryltetralin lignans

Disease: AD

PCNDIDL0057

Lignin

Canonical SMILES: CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]

Class: Naphthalenes

Disease: AD

PCNDIDL0058

Ligustilide

Canonical SMILES: CCCC=C1C2=C(C=CCC2)C(=O)O1

Class: Isobenzofurans

Disease: AD, PD

PCNDIDL0059

Lilac alcohol

Canonical SMILES: CC(CO)C1CCC(O1)(C)C=C

Class: Tetrahydrofurans

Disease: AD

PCNDIDL0060

Limocitrin

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O

Class: Flavonoids

Disease: AD

PCNDIDL0061

Limonene

Canonical SMILES: CC1=CCC(CC1)C(=C)C

Class: Prenol lipids

Disease: AD, PD, Myasthenia Gravis

PCNDIDL0062

Limonene oxide

Canonical SMILES: CC(=C)C1CCC2(C(C1)O2)C

Class: Oxepanes

Disease: AD

PCNDIDL0064

Linalool

Canonical SMILES: CC(=CCCC(C)(C=C)O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0065

Linalool oxide acetate (pyranoid)

Canonical SMILES: CC(=O)OC1CCC(OC1(C)C)(C)C=C

Class: Oxanes

Disease: AD, PD

PCNDIDL0066

Linalyl acetate

Canonical SMILES: CC(=CCCC(C)(C=C)OC(=O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDL0067

Linalyl anthranilate

Canonical SMILES: CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0068

Linalyl isobutyrate

Canonical SMILES: CC(C)C(=O)OC(C)(CCC=C(C)C)C=C

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0070

Lindenene

Canonical SMILES: CC1=COC2=C1CC3C(=C)C4CC4C3(C2)C

Class: Naphthofurans

Disease: AD, PD

PCNDIDL0071

Linderene

Canonical SMILES: CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O

Class: Naphthofurans

Disease: AD, PD

PCNDIDL0072

Lindestrene

Canonical SMILES: CC1=COC2=C1CC3C(=C)CC=CC3(C2)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0073

Lindleyin

Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDL0075

Linolenic Acid

Canonical SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDL0078

Liquiritin

Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDL0079

Liriodenine

Canonical SMILES: C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53

Class: Aporphines

Disease: AD, PD

PCNDIDL0080

Litcubine

Canonical SMILES: C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)OC)O)OC

Class: Tetrahydroisoquinolines

Disease: AD

PCNDIDL0081

Lithospermidin B

Canonical SMILES: CC(C)CC(=O)OC(C=CC(C)(C)O)C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O

Class: Naphthalenes

Disease: AD

PCNDIDL0084

Lobelanidine

Canonical SMILES: CN1C(CCCC1CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O

Class: Organonitrogen compounds

Disease: AD

PCNDIDL0085

Lobelanine

Canonical SMILES: CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDL0086

Lobeline

Canonical SMILES: CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O

Class: Organooxygen compounds

Disease: AD

PCNDIDL0087

Loganic acid

Canonical SMILES: CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDL0088

Loganin

Canonical SMILES: CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0089

Loliolide

Canonical SMILES: CC1(CC(CC2(C1=CC(=O)O2)C)O)C

Class: Benzofurans

Disease: AD

PCNDIDL0091

Lopac-D-7814

Canonical SMILES: CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O

Class: Quinolines and derivatives

Disease: AD

PCNDIDL0092

Lotusine

Canonical SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O)C

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDL0093

Loureirin A

Canonical SMILES: COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)OC

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD

PCNDIDL0094

L-Pyroglutamic acid

Canonical SMILES: C1CC(=O)NC1C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0095

l-Stepholidine

Canonical SMILES: COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDL0097

Lucidin ethyl ether

Canonical SMILES: CCOCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O

Class: Anthracenes

Disease: AD

PCNDIDL0099

Lunularic acid

Canonical SMILES: C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O

Class: Stilbenes

Disease: AD

PCNDIDL0100

Lupeol

Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0101

Lupinine

Canonical SMILES: C1CCN2CCCC(C2C1)CO

Class: Lupin alkaloids

Disease: AD

PCNDIDL0103

Lupulone

Canonical SMILES: CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

Class: Vinylogous acids

Disease: AD, PD

PCNDIDL0104

Lutein

Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDL0105

Luteolin

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD, Meningitis, Myasthenia Gravis

PCNDIDL0106

Luteolin 7-glucuronide

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDL0108

Luteolin-4'-o-glucoside

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDL0109

Luteolinidin

Canonical SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDL0110

Luteone

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDL0111

Lyciumin A

Canonical SMILES: CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0112

Lyciumin B

Canonical SMILES: CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDL0113

Lycopene

Canonical SMILES: CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C

Class: Prenol lipids

Disease: AD, PD, Meningitis, Myasthenia Gravis

PCNDIDL0114

Lycopersicin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDL0115

Lycorine

Canonical SMILES: C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4

Class: Amaryllidaceae alkaloids

Disease: AD, PD

PCNDIDL0116

Lysergol

Canonical SMILES: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO

Class: Ergoline and derivatives

Disease: AD, PD

PCNDIDL0117

Lysicamine

Canonical SMILES: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC=CC=C42)OC

Class: Aporphines

Disease: AD

PCNDIDM0001

Maackiain

Canonical SMILES: C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5

Class: Isoflavonoids

Disease: AD

PCNDIDM0002

Macelignan

Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC

Class: Dibenzylbutane lignans

Disease: AD, PD

PCNDIDM0003

Machilin D

Canonical SMILES: CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)O)OC)O)OC

Class:

Disease: AD

PCNDIDM0004

Madecassol

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDM0005

Maesanin

Canonical SMILES: CCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDM0006

Magnesium bis(3-methyl-1-butanolate)

Canonical SMILES: CC(C)CC[O-].CC(C)CC[O-].[Mg+2]

Class: Organic oxides

Disease: AD

PCNDIDM0008

Magnoflorine

Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C

Class: Aporphines

Disease: AD, PD

PCNDIDM0009

Magnolol

Canonical SMILES: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O

Class: Benzene and substituted derivatives

Disease: AD, PD, Meningitis

PCNDIDM0010

Magnolone

Canonical SMILES: COC1=C(C=C(C=C1)C(=O)C2COC(C2CO)C3=CC4=C(C=C3)OCO4)OC

Class: Furanoid lignans

Disease: AD

PCNDIDM0011

Mahanimbine

Canonical SMILES: CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=CC=CC=C42

Class: Indoles and derivatives

Disease: AD

PCNDIDM0012

Mahanine

Canonical SMILES: CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4)O

Class: Indoles and derivatives

Disease: AD

PCNDIDM0013

Malabaricone B

Canonical SMILES: C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDM0016

Maleic Acid

Canonical SMILES: C(=CC(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0017

Malonic acid

Canonical SMILES: C(C(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0018

Malonyldaidzin

Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDM0019

Maltol

Canonical SMILES: CC1=C(C(=O)C=CO1)O

Class: Pyrans

Disease: AD

PCNDIDM0020

Malvalic acid

Canonical SMILES: CCCCCCCCC1=C(C1)CCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDM0021

Malvidin

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDM0022

Malvin

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDM0023

Mangiferin

Canonical SMILES: C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDM0024

Margaspidin

Canonical SMILES: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0025

Marmin

Canonical SMILES: CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O

Class: Coumarins and derivatives

Disease: AD, Epilepsy

PCNDIDM0026

Martynoside

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDM0027

Maslinic acid

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDM0028

Matairesinol

Canonical SMILES: COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O

Class: Furanoid lignans

Disease: AD

PCNDIDM0029

Matrine

Canonical SMILES: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1

Class: Lupin alkaloids

Disease: AD, PD, Meningitis

PCNDIDM0030

Mauritine D

Canonical SMILES: CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0031

m-Cresol

Canonical SMILES: CC1=CC(=CC=C1)O

Class: Phenols

Disease: AD, PD, Myasthenia Gravis

PCNDIDM0032

Mearnsetin

Canonical SMILES: COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDM0033

Mecambridine

Canonical SMILES: COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDM0034

Medicagol

Canonical SMILES: C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O

Class: Isoflavonoids

Disease: AD

PCNDIDM0035

Medicarpin 3-O-glucoside

Canonical SMILES: COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDM0036

Medioresinol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC

Class: Furanoid lignans

Disease: AD

PCNDIDM0037

Melafolone

Canonical SMILES: CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDM0038

Melanin

Canonical SMILES: CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

Class: Anthracenes

Disease: AD, PD

PCNDIDM0039

Melatonin

Canonical SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDM0040

Meldenin

Canonical SMILES: CC(=O)OC1C2C(C(=O)CCC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDM0041

Melianoninol

Canonical SMILES: COC1=CC2=C(C=C1)OC(C2CO)C3=C(C=C(C(=C3)O)C=CC=O)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0042

Melilotoside

Canonical SMILES: C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDM0043

Menisporphine

Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC

Class: Isoaporphines

Disease: AD, PD

PCNDIDM0044

Menthol

Canonical SMILES: CC1CCC(C(C1)O)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDM0047

Meperidine

Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2

Class: Piperidines

Disease: AD, PD

PCNDIDM0048

Meranzin hydrate

Canonical SMILES: CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDM0049

Mesaconic acid

Canonical SMILES: CC(=CC(=O)O)C(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDM0050

Mesaconitine

Canonical SMILES: CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC

Class: Prenol lipids

Disease: AD

PCNDIDM0051

Mescaline

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CCN

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0052

Mesquitol

Canonical SMILES: C1C(C(OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDM0053

Metacetamol

Canonical SMILES: CC(=O)NC1=CC(=CC=C1)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0054

Methacrylic Acid

Canonical SMILES: CC(=C)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0055

Methionine

Canonical SMILES: CSCCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0056

Methoxsalen

Canonical SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDM0057

Methoxyacetic acid, 2-tridecyl ester

Canonical SMILES: CCCCCCCCCCCC(C)OC(=O)COC

Class: Fatty Acyls

Disease: AD

PCNDIDM0058

Methoxychelidonine

Canonical SMILES: COC1=C2C(=CC3=CC(=C4C5=C(CNC4=C31)C6=C(C=C5)OCO6)O)OCO2

Class: Benzophenanthridine alkaloids

Disease: AD

PCNDIDM0059

Methuyl tanshinonate

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC

Class: Prenol lipids

Disease: AD

PCNDIDM0060

methyl (12E,15E)-octadeca-12,15-dienoate

Canonical SMILES: CCC=CCC=CCCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0061

methyl (14Z)-14-ethylidene-4,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate

Canonical SMILES: CC=C1CN2C3CC1C(C45C3(NC6=C4C=C(C=C6OC)OC)OC2C5)C(=O)OC

Class: Indoles and derivatives

Disease: AD

PCNDIDM0062

methyl (17R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

Canonical SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC

Class: Ibogan-type alkaloids

Disease: AD

PCNDIDM0063

methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Canonical SMILES: COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Prenol lipids

Disease: AD, Epilepsy

PCNDIDM0065

methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

Canonical SMILES: CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CC34C=C(C(=O)O4)C(C5=CC=C(C=C5)O)O)C(=CO2)C(=O)OC)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDM0067

Methyl (2E,4E)-octadeca-2,4-dienoate

Canonical SMILES: CCCCCCCCCCCCCC=CC=CC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0068

Methyl (R)-2-methylbutanoate

Canonical SMILES: CCC(C)C(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0069

methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Canonical SMILES: COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC

Class: Corynanthean-type alkaloids

Disease: AD

PCNDIDM0071

Methyl 12-oxooctadec-9-enoate

Canonical SMILES: CCCCCCC(=O)CC=CCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0072

Methyl 2-(aminomethyl)benzoate Hydrochloride

Canonical SMILES: COC(=O)C1=CC=CC=C1CN.Cl

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0073

Methyl 2-(methylamino)benzoate

Canonical SMILES: CNC1=CC=CC=C1C(=O)OC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0074

Methyl 2,4-dihydroxy-3,6-dimethylbenzoate

Canonical SMILES: CC1=CC(=C(C(=C1C(=O)OC)O)C)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0075

Methyl 2,4-dimethoxy-6-methylbenzoate

Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0076

Methyl 2-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-EN-1-YL]cyclopentyl]acetate

Canonical SMILES: CCC=CCC1C(CCC1=O)CC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0077

Methyl 2-ethylhexyl phthalate

Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0079

Methyl 2-hydroxy-3,4-dimethoxybenzoate

Canonical SMILES: COC1=C(C(=C(C=C1)C(=O)OC)O)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0080

Methyl 2-isocyano-2-methylpropanoate

Canonical SMILES: CC(C)(C(=O)OC)[N+]#[C-]

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0081

Methyl 2-pentanoylbenzoate

Canonical SMILES: CCCCC(=O)C1=CC=CC=C1C(=O)OC

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDM0082

Methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonyl-phenyl)benzoate

Canonical SMILES: COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC

Class: Tannins

Disease: AD

PCNDIDM0083

Methyl 3,4-dihydroxybenzoate

Canonical SMILES: COC(=O)C1=CC(=C(C=C1)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0084

Methyl 3,4-dimethoxybenzoate

Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)OC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0085

Methyl 3-hydroxy-4-methoxybenzoate

Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0086

Methyl 3-methyl-2-pentenoate

Canonical SMILES: CCC(=CC(=O)OC)C

Class: Fatty Acyls

Disease: AD

PCNDIDM0087

Methyl 4-hydroxyphenylacetate

Canonical SMILES: COC(=O)CC1=CC=C(C=C1)O

Class: Phenols

Disease: AD, PD

PCNDIDM0088

Methyl 5,8,11-heptadecatriynoate

Canonical SMILES: CCCCCC#CCC#CCC#CCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0089

Methyl 5-methylhexanoate

Canonical SMILES: CC(C)CCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0090

Methyl 9-cyclopropylnonanoate

Canonical SMILES: COC(=O)CCCCCCCCC1CC1

Class: Fatty Acyls

Disease: AD

PCNDIDM0091

methyl 9H-pyrido[3,4-b]indole-1-carboxylate

Canonical SMILES: COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23

Class: Harmala alkaloids

Disease: AD

PCNDIDM0092

Methyl acetate

Canonical SMILES: CC(=O)OC

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0093

Methyl anthranilate

Canonical SMILES: COC(=O)C1=CC=CC=C1N

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0094

Methyl arachidonate

Canonical SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0095

Methyl caffeate

Canonical SMILES: COC(=O)C=CC1=CC(=C(C=C1)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDM0096

Methyl Carnosate

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)OC)O)O

Class: Prenol lipids

Disease: AD

PCNDIDM0097

Methyl chlorogenate

Canonical SMILES: COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDM0098

Methyl cinnamate

Canonical SMILES: COC(=O)C=CC1=CC=CC=C1

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDM0099

Methyl Ethyl Ketone

Canonical SMILES: CCC(=O)C

Class: Organooxygen compounds

Disease: AD

PCNDIDM0100

Methyl farnesoate

Canonical SMILES: CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDM0101

Methyl ferulate

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDM0102

Methyl gallate

Canonical SMILES: COC(=O)C1=CC(=C(C(=C1)O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0103

Methyl heptadecanoate

Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0104

Methyl icosa-11,14-dienoate

Canonical SMILES: CCCCCC=CCC=CCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0105

Methyl isoeugenol

Canonical SMILES: CC=CC1=CC(=C(C=C1)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0106

Methyl isovalerate

Canonical SMILES: CC(C)CC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0107

Methyl linoleate

Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0108

Methyl nonadecanoate

Canonical SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0109

Methyl oleate

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0110

Methyl palmitate

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0111

Methyl palmitelaidate

Canonical SMILES: CCCCCCC=CCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0112

Methyl phenylacetate

Canonical SMILES: COC(=O)CC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0113

Methyl propionate

Canonical SMILES: CCC(=O)OC

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0114

Methyl ricinoleate

Canonical SMILES: CCCCCCC(CC=CCCCCCCCC(=O)OC)O

Class: Fatty Acyls

Disease: AD

PCNDIDM0115

Methyl Salicylate

Canonical SMILES: COC(=O)C1=CC=CC=C1O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0116

Methyl vaccenate

Canonical SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDM0117

Methyl vinyl ketone

Canonical SMILES: CC(=O)C=C

Class: Organooxygen compounds

Disease: AD

PCNDIDM0118

Methylamine, N-(1-ethylpentylidene)-

Canonical SMILES: CCCCC(=NC)CC

Class: Organonitrogen compounds

Disease: AD

PCNDIDM0119

Methylenetanshinquinone

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C

Class: Prenol lipids

Disease: AD, PD

PCNDIDM0120

Methylephedrine

Canonical SMILES: CC(C(C1=CC=CC=C1)O)N(C)C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0121

Methyleugenol

Canonical SMILES: COC1=C(C=C(C=C1)CC=C)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0123

Methylhydroquinone

Canonical SMILES: CC1=C(C=CC(=C1)O)O

Class: Phenols

Disease: AD

PCNDIDM0125

Methylparaben

Canonical SMILES: COC(=O)C1=CC=C(C=C1)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDM0126

Methysticin

Canonical SMILES: COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3

Class: Kavalactones

Disease: AD

PCNDIDM0127

Microginin

Canonical SMILES: CCCCCCCC(C(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N

Class: Peptidomimetics

Disease: AD

PCNDIDM0128

Miltipolone

Canonical SMILES: CC1=C(C(=O)C=C2C(=C1)C3CC4C2(CCCC4(C)C)CO3)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDM0129

Miltirone

Canonical SMILES: CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O

Class: Prenol lipids

Disease: AD, PD

PCNDIDM0131

Mirificin

Canonical SMILES: C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O

Class: Isoflavonoids

Disease: AD

PCNDIDM0132

Mitragynine

Canonical SMILES: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC

Class: Corynanthean-type alkaloids

Disease: AD

PCNDIDM0133

Mitraphyllic acid

Canonical SMILES: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O)C5=CC=CC=C5NC4=O

Class: Indolizidines

Disease: AD, PD

PCNDIDM0134

Mitraphylline

Canonical SMILES: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O

Class: Indolizidines

Disease: AD

PCNDIDM0136

Molihuaside A

Canonical SMILES: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C

Class: Prenol lipids

Disease: AD

PCNDIDM0137

Mollislactone

Canonical SMILES: CC=C1C2=CCCC=C(CCCC2OC1=O)C

Class: Lactones

Disease: AD

PCNDIDM0138

Mollugin

Canonical SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C

Class: Naphthopyrans

Disease: AD, PD

PCNDIDM0139

Monachosorin A

Canonical SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2

Class: Indanes

Disease: AD

PCNDIDM0140

Monobutyl phthalate

Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDM0141

Monocrotaline

Canonical SMILES: CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

Class: Pyrrolizines

Disease: AD

PCNDIDM0142

Monomethyl succinate

Canonical SMILES: COC(=O)CCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDM0143

Morachalcone A

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDM0144

Moracin A

Canonical SMILES: COC1=CC2=C(C=C(O2)C3=CC(=CC(=C3)O)O)C(=C1)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0145

Moracin B

Canonical SMILES: COC1=CC(=CC(=C1)O)C2=CC3=CC(=C(C=C3O2)OC)O

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0146

Moracin D

Canonical SMILES: CC1(C=CC2=C(C=C(C=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0147

Moracin E

Canonical SMILES: CC1(C=CC2=C(C=C(C=C2O1)O)C3=CC4=C(O3)C=C(C=C4)O)C

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0148

Moracin F

Canonical SMILES: COC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)OC

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0149

Moracin G

Canonical SMILES: CC1=CCC2=C(C=CC3=C2OC(=C3)C4=CC(=CC(=C4)O)O)OC1

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0150

Moracin H

Canonical SMILES: CC1=CCC2=C3C(=C(C=C2OC1)OC)C=C(O3)C4=CC(=CC(=C4)O)O

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0151

Moracin O

Canonical SMILES: CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0152

Morin

Canonical SMILES: C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDM0153

Morphine

Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O

Class: Morphinans

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDM0154

Morusin

Canonical SMILES: CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDM0155

Mosloflavone

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)OC

Class: Flavonoids

Disease: AD

PCNDIDM0156

Moupinamide

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O

Class: Phenols

Disease: AD

PCNDIDM0157

Mudanoside A

Canonical SMILES: COC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDM0158

Mulberrin

Canonical SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDM0159

Mulberrofuran A

Canonical SMILES: CC(=CCCC(=CCC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)C)C

Class: 2-arylbenzofuran flavonoids

Disease: AD

PCNDIDM0160

Mulberroside C

Canonical SMILES: CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)OC5C(C(C(CO5)O)O)O)O)O)C

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD

PCNDIDM0161

Muningin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDM0162

Muracein A

Canonical SMILES: CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)N)N)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0163

Muracein B

Canonical SMILES: CC(C(=O)N(C(C)C(=O)O)C(=O)C(C)NC(=O)C(CCC(C(C(=O)N)N)C(=O)CCC(C(=O)O)N)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDM0164

Muracein C

Canonical SMILES: CC(C=O)OC1C(C(OC(C1O)CO)O)NC(=O)C

Class: Organooxygen compounds

Disease: AD

PCNDIDM0165

Murolan-3,9(11)-diene-10-peroxy

Canonical SMILES: CC1C=CC(C2C1CCC(=C)C2OO)C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDM0166

Musizin glucoside, 6-hydroxy

Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDM0168

Mycosinol

Canonical SMILES: CC#CC#CC=C1C=CC2(O1)C(C=CO2)O

Class: Organooxygen compounds

Disease: AD

PCNDIDM0169

Myrcene

Canonical SMILES: CC(=CCCC(=C)C=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDM0170

Myrcenol

Canonical SMILES: CC(C)(CCCC(=C)C=C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDM0171

Myricanone

Canonical SMILES: COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O

Class: Diarylheptanoids

Disease: AD

PCNDIDM0172

Myricetin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis

PCNDIDM0173

Myricetin 3-O-glucuronide

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDM0174

Myricitrin

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDM0175

Myristic Acid

Canonical SMILES: CCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDM0176

Myristicin

Canonical SMILES: COC1=CC(=CC2=C1OCO2)CC=C

Class: Benzodioxoles

Disease: AD, PD

PCNDIDM0177

Myristoleic acid

Canonical SMILES: CCCCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDM0178

Myrrhanol A

Canonical SMILES: CC(=CCCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C)CCC=C(C)CCC=C(C)CO

Class: Prenol lipids

Disease: AD

PCNDIDM0179

Myrtillin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

Class: Flavonoids

Disease: AD, PD

PCNDIDN0001

N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide

Canonical SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

Class: Tropones

Disease: AD, Epilepsy

PCNDIDN0002

N-(2,5-dimethoxyphenyl)-4-methoxybenzamide

Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDN0003

N-(3,4-dihydroxyphenethyl)cinnamamide

Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)NCCC2=CC(=C(C=C2)O)O

Class: Phenols

Disease: AD

PCNDIDN0004

N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine

Canonical SMILES: CC(=CCNC1=NC=NC2=C1NC=N2)C

Class: Imidazopyrimidines

Disease: AD

PCNDIDN0005

n-(4-Chlorobenzoyl)-melatonin

Canonical SMILES: CC(=O)NCCC1=CN(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl

Class: Indoles and derivatives

Disease: AD

PCNDIDN0006

N,N,N',N'-Tetramethylsuccinamide

Canonical SMILES: CN(C)C(=O)CCC(=O)N(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDN0007

n,n,n-Trimethyllysine

Canonical SMILES: C[N+](C)(C)CCCCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDN0008

N,N-Diethylbenzylamine

Canonical SMILES: CCN(CC)CC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDN0009

N,N-Dimethyl-5-methoxytryptamine

Canonical SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)OC

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDN0010

N,N-Dimethylbenzylamine

Canonical SMILES: CN(C)CC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDN0011

N,N-Dimethylglycine methyl ester

Canonical SMILES: CN(C)CC(=O)OC

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDN0012

N,N-Dimethyl-L-phenylalanine

Canonical SMILES: CN(C)C(CC1=CC=CC=C1)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDN0014

N-[(tert-Butoxy)carbonyl]-D-tryptophan

Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O

Class: Indoles and derivatives

Disease: AD

PCNDIDN0015

N-[2-(1H-Imidazole-4-yl)ethyl]-3-(3-methoxy-4-hydroxyphenyl)propenamide

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CN=CN2)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDN0016

Nabilone

Canonical SMILES: CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O

Class: Naphthopyrans

Disease: AD

PCNDIDN0017

N-Allylbenzothiazolium Bromide

Canonical SMILES: C=CC[N+]1=CSC2=CC=CC=C21.[Br-]

Class: Benzothiazoles

Disease: AD

PCNDIDN0018

Nantenine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC

Class: Aporphines

Disease: AD, PD

PCNDIDN0019

Naphthalene

Canonical SMILES: C1=CC=C2C=CC=CC2=C1

Class: Naphthalenes

Disease: AD

PCNDIDN0020

Naphthalene, decahydro-2,3-dimethyl-

Canonical SMILES: CC1CC2CCCCC2CC1C

Class: Polycyclic hydrocarbons

Disease: AD

PCNDIDN0021

Narceine

Canonical SMILES: CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2

Class: Stilbenes

Disease: AD

PCNDIDN0022

Narcotoline

Canonical SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3

Class: Phthalide isoquinolines

Disease: AD

PCNDIDN0023

Nardostachin

Canonical SMILES: CC1C(CC2C1C(OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDN0025

Naringin

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDN0026

Nasunin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O.[Cl-]

Class: Flavonoids

Disease: AD

PCNDIDN0027

N-Benzyl-2-phenylethanamine

Canonical SMILES: C1=CC=C(C=C1)CCNCC2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDN0028

n-Butyl-beta-d fructopyranoside

Canonical SMILES: CCCCOC1(C(C(C(CO1)O)O)O)CO

Class: Organooxygen compounds

Disease: AD

PCNDIDN0029

nectandrin-B

Canonical SMILES: CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C

Class: Furanoid lignans

Disease: AD

PCNDIDN0030

Negletein

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDN0031

Neoandrographolide

Canonical SMILES: CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDN0032

Neobavachalcone

Canonical SMILES: COC1=CC(=C(C=C1C=O)C(=O)C=CC2=CC=C(C=C2)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDN0033

Neobavaisoflavone

Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDN0034

Neobyakangelicol

Canonical SMILES: CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDN0035

Neocnidilide

Canonical SMILES: CCCCC1C2CCCC=C2C(=O)O1

Class: Isobenzofurans

Disease: AD

PCNDIDN0036

Neoisoliquiritin

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDN0037

Neolinderalactone

Canonical SMILES: CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O

Class: Dihydrofurans

Disease: AD

PCNDIDN0038

Neoliquiritin

Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

Class: Flavonoids

Disease: AD, PD

PCNDIDN0039

Neopentane

Canonical SMILES: CC(C)(C)C

Class: Saturated hydrocarbons

Disease: AD

PCNDIDN0040

Neopentyl glycol

Canonical SMILES: CC(C)(CO)CO

Class: Organooxygen compounds

Disease: AD

PCNDIDN0042

Neoruscogenin

Canonical SMILES: CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6

Class: Prenol lipids

Disease: AD

PCNDIDN0043

Neostemonine

Canonical SMILES: CC1C2C3CCCN3CCCC2OC1=C4C(=C(C(=O)O4)C)OC

Class: Stemona alkaloids

Disease: AD

PCNDIDN0044

Neotriptophenolide

Canonical SMILES: CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC4=C3COC4=O)C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDN0045

Neotuberostemonol

Canonical SMILES: CCC1C2C(C(C(=O)O2)C)C3(CC(N4C3=C1CCCC4)C5CC(C(=O)O5)C)O

Class: Stemona alkaloids

Disease: AD

PCNDIDN0046

Neouralenol

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=CC(=C(C=C3O2)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDN0047

Nepetalactone trans-cis-form

Canonical SMILES: CC1CCC2C1C(=O)OC=C2C

Class: Prenol lipids

Disease: AD

PCNDIDN0048

Nepetin

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDN0051

Nerolidyl acetate

Canonical SMILES: CC(=CCCC(=CCCC(C)(C=C)OC(=O)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDN0052

Neryl acetate

Canonical SMILES: CC(=CCCC(=CCOC(=O)C)C)C

Class: Fatty Acyls

Disease: AD, PD

PCNDIDN0053

Neryl butyrate

Canonical SMILES: CCCC(=O)OCC=C(C)CCC=C(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDN0054

Nesodine

Canonical SMILES: COC1=C(C2=C(C=C1)C3CC(CC4C3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC

Class: Phenol ethers

Disease: AD

PCNDIDN0055

Nevadensin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O

Class: Flavonoids

Disease: AD, PD

PCNDIDN0056

N-Feruloyl-3-methoxytyramine, (Z)-

Canonical SMILES: COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDN0057

Nicotianamine

Canonical SMILES: C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDN0058

Nicotinamide

Canonical SMILES: C1=CC(=CN=C1)C(=O)N

Class: Pyridines and derivatives

Disease: AD

PCNDIDN0059

Nicotine

Canonical SMILES: CN1CCCC1C2=CN=CC=C2

Class: Pyridines and derivatives

Disease: AD, PD, Encephalitits, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis

PCNDIDN0060

Nicotinic acid

Canonical SMILES: C1=CC(=CN=C1)C(=O)O

Class: Pyridines and derivatives

Disease: AD

PCNDIDN0061

Nitidine

Canonical SMILES: C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC

Class: Quinolines and derivatives

Disease: AD

PCNDIDN0062

N-methyl-2-(3,4,6,7-tetramethoxyphenanthren-1-yl)ethanamine

Canonical SMILES: CNCCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC

Class: 6,6a-secoaporphines

Disease: AD

PCNDIDN0064

N-Methylflindersine

Canonical SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDN0065

N-Methylhomoveratrylamine

Canonical SMILES: CNCCC1=CC(=C(C=C1)OC)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDN0066

N-Methyllaurotetanine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC

Class: Aporphines

Disease: AD

PCNDIDN0067

N-Methylphoebine

Canonical SMILES: C[N+]1(CCC2=C3C1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C

Class: Aporphines

Disease: AD

PCNDIDN0068

N-Methyltyramine

Canonical SMILES: CNCCC1=CC=C(C=C1)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDN0070

Nobiletin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis

PCNDIDN0071

Nodakenetin

Canonical SMILES: CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDN0072

Nodakenin

Canonical SMILES: CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDN0074

Nonanoic acid

Canonical SMILES: CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDN0075

Nootkatene

Canonical SMILES: CC1CC=CC2=CCC(CC12C)C(=C)C

Class: Prenol lipids

Disease: AD

PCNDIDN0076

Nootkatin

Canonical SMILES: CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O

Class: Tropones

Disease: AD

PCNDIDN0077

Norartocarpetin

Canonical SMILES: C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD

PCNDIDN0078

Norathyriol

Canonical SMILES: C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O

Class: Benzopyrans

Disease: AD

PCNDIDN0079

Norbixin

Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDN0080

Nordamnacanthal

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O

Class: Anthracenes

Disease: AD

PCNDIDN0081

Nordihydroguaiaretic acid

Canonical SMILES: CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

Class: Dibenzylbutane lignans

Disease: AD

PCNDIDN0082

Norepinephrine

Canonical SMILES: C1=CC(=C(C=C1C(CN)O)O)O

Class: Phenols

Disease: AD, PD

PCNDIDN0083

Norfluorocurarine

Canonical SMILES: CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O

Class: Strychnos alkaloids

Disease: AD

PCNDIDN0084

Norhyoscyamine

Canonical SMILES: C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3

Class: Tropane alkaloids

Disease: AD, PD

PCNDIDN0086

Norisoguaiacin

Canonical SMILES: CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)O

Class: Aryltetralin lignans

Disease: AD

PCNDIDN0087

Norkadsurin

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)O)OC)OC

Class: Tannins

Disease: AD

PCNDIDN0088

Norkurarinol

Canonical SMILES: CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDN0089

Norlapachol

Canonical SMILES: CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C

Class: Naphthalenes

Disease: AD, PD

PCNDIDN0090

Norlobelanine

Canonical SMILES: C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDN0092

Nornuciferine

Canonical SMILES: COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC

Class: Aporphines

Disease: AD, PD

PCNDIDN0093

Noroxyhydrastinine

Canonical SMILES: C1CNC(=O)C2=CC3=C(C=C21)OCO3

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDN0094

Norsanguinarine

Canonical SMILES: C1OC2=C(O1)C3=CN=C4C(=C3C=C2)C=CC5=CC6=C(C=C54)OCO6

Class: Quinolines and derivatives

Disease: AD

PCNDIDN0096

Norswertianin

Canonical SMILES: C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O

Class: Benzopyrans

Disease: AD

PCNDIDN0097

Norvaline

Canonical SMILES: CCCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDN0098

Norvisnagin

Canonical SMILES: CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C=CO3

Class: Benzopyrans

Disease: AD

PCNDIDN0099

Norwogonin

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O

Class: Flavonoids

Disease: AD

PCNDIDN0100

Noscapine

Canonical SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

Class: Phthalide isoquinolines

Disease: AD, PD

PCNDIDN0101

Nothofagin

Canonical SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDN0103

Notopterol

Canonical SMILES: CC(=CC(CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDN0104

Notoptol

Canonical SMILES: CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CC=CC(C)(C)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDN0105

N-Phenyl-1-naphthylamine

Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32

Class: Naphthalenes

Disease: AD

PCNDIDN0106

N-Phenyl-2-naphthylamine

Canonical SMILES: C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2

Class: Naphthalenes

Disease: AD, PD

PCNDIDN0107

N-trans-p-Coumaroyloctopamine

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDN0108

Nubigenol

Canonical SMILES: C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2O)O)O)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDN0109

Nuciferine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC

Class: Aporphines

Disease: AD, PD

PCNDIDN0111

Nymphaeol A

Canonical SMILES: CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDO0001

Obovatol

Canonical SMILES: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDO0002

Obtusifolin 2-glucoside

Canonical SMILES: CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O

Class: Anthracenes

Disease: AD

PCNDIDO0003

Obtusin

Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O

Class: Anthracenes

Disease: AD

PCNDIDO0004

Obtustyrene

Canonical SMILES: COC1=C(C=CC(=C1)O)CC=CC2=CC=CC=C2

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDO0005

o-Cresol

Canonical SMILES: CC1=CC=CC=C1O

Class: Phenols

Disease: AD

PCNDIDO0006

Oct-2-ynal

Canonical SMILES: CCCCCC#CC=O

Class: Organooxygen compounds

Disease: AD

PCNDIDO0007

Octacosane

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC

Class: Saturated hydrocarbons

Disease: AD

PCNDIDO0008

Octadecenoic acid

Canonical SMILES: CCCCCCCCCCCCCCCC=CC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDO0010

Octyl gallate

Canonical SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDO0011

O-Desmethylangolensin

Canonical SMILES: CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O

Class: Alpha-methyldeoxybenzoin flavonoids

Disease: AD

PCNDIDO0012

Odoratin

Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDO0013

Ohioensin-A

Canonical SMILES: C1C2C3C(C4=C(C=CC(=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26

Class: Isoflavonoids

Disease: AD

PCNDIDO0014

Oleacein

Canonical SMILES: CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O

Class: Phenols

Disease: AD

PCNDIDO0015

Oleamide

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)N

Class: Fatty Acyls

Disease: AD, Huntington disease

PCNDIDO0016

Oleanolic Acid

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDO0017

Oleanoside E

Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDO0018

Oleic Acid

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, PD, Huntington disease

PCNDIDO0019

Oleoside

Canonical SMILES: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDO0020

Oleoside 11-methyl ester

Canonical SMILES: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDO0021

Oleuropein

Canonical SMILES: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDO0022

Olivetol

Canonical SMILES: CCCCCC1=CC(=CC(=C1)O)O

Class: Phenols

Disease: AD

PCNDIDO0023

Ombuin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDO0024

O-Methylarmepavine

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDO0026

Onjixanthone I

Canonical SMILES: COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC

Class: Benzopyrans

Disease: AD

PCNDIDO0027

Ononin

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDO0028

O-Nornuciferine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O

Class: Aporphines

Disease: AD, PD

PCNDIDO0029

Orientin

Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDO0030

orixalone A

Canonical SMILES: CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDO0031

Orixine

Canonical SMILES: CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O

Class: Quinolines and derivatives

Disease: AD

PCNDIDO0032

Orixinone

Canonical SMILES: CC(C)C(=O)CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC

Class: Quinolines and derivatives

Disease: AD

PCNDIDO0033

Oroselol

Canonical SMILES: CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDO0034

Oroselone

Canonical SMILES: CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3

Class: Coumarins and derivatives

Disease: AD

PCNDIDO0035

Orotinin

Canonical SMILES: CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=CC=C4O)O)O)C=CC(O2)(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDO0036

Oroxin A

Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDO0037

Oroxindin

Canonical SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDO0038

Oroxylin A

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD, PD

PCNDIDO0039

Osthole

Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDO0040

Otobain

Canonical SMILES: CC1CC2=C(C(C1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5

Class: Aryltetralin lignans

Disease: AD

PCNDIDO0041

Oxalic Acid

Canonical SMILES: C(=O)(C(=O)O)O

Class: Carboxylic acids and derivatives

Disease: AD, Canavan

PCNDIDO0042

Oxoglaucine

Canonical SMILES: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC

Class: Aporphines

Disease: AD

PCNDIDO0043

Oxyacanthine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC

Class:

Disease: AD, PD

PCNDIDO0044

Oxyavicine

Canonical SMILES: CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC6=C(C=C5C1=O)OCO6

Class: Amaryllidaceae alkaloids

Disease: AD

PCNDIDO0045

Oxyayanin B

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDO0046

Oxyberberine

Canonical SMILES: COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDO0047

Oxychelerythrine

Canonical SMILES: CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC

Class: Quinolines and derivatives

Disease: AD

PCNDIDO0048

Oxyimperatorin

Canonical SMILES: CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDO0050

Oxynarcotine

Canonical SMILES: CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2

Class: Stilbenes

Disease: AD

PCNDIDO0051

Oxynitidine

Canonical SMILES: CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC

Class: Quinolines and derivatives

Disease: AD

PCNDIDO0052

Oxyphyllenone A

Canonical SMILES: CC12CCC(C(C1=CC(=O)CC2)(C)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDO0053

Oxyphyllol A

Canonical SMILES: CC(=C)C1CCC2(CCCC(C2=C1)(C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDO0054

Oxyresveratrol

Canonical SMILES: C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O

Class: Stilbenes

Disease: AD

PCNDIDO0055

Oxysophoridine

Canonical SMILES: C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]

Class: Lupin alkaloids

Disease: AD, Epilepsy

PCNDIDP0001

p,p-Bis(1-aziridinyl)-N-(p-tolyl)phosphinic amide

Canonical SMILES: CC1=CC=C(C=C1)NP(=O)(N2CC2)N3CC3

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0002

Pabulenol

Canonical SMILES: CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0003

Pachymic acid

Canonical SMILES: CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDP0004

Pachypodol

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDP0005

Paeoniflorin

Canonical SMILES: CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDP0006

Paeonol

Canonical SMILES: CC(=O)C1=C(C=C(C=C1)OC)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDP0007

Paeonolide

Canonical SMILES: CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDP0008

Paeonoside

Canonical SMILES: CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDP0009

Palmatine

Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDP0010

Palmitic Acid

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD, Encephalitits, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDP0011

Palmitoleic Acid

Canonical SMILES: CCCCCCC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0012

Palmitoylethanolamide

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCO

Class: Carboximidic acids and derivatives

Disease: AD

PCNDIDP0013

Palustroside

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0014

Panacene

Canonical SMILES: CCC1=C2C3C(CC(O3)C=C=CBr)OC2=CC=C1

Class: Coumarans

Disease: AD

PCNDIDP0015

Panaquinquecol 2

Canonical SMILES: CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0016

Panaxytriol

Canonical SMILES: CCCCCCCC(C(CC#CC#CC(C=C)O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0017

Paniculatin

Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDP0018

Paniculide B

Canonical SMILES: CC(=CCCC1=C2C(CC3(C(C2O)O3)CO)OC1=O)C

Class: Oxepanes

Disease: AD

PCNDIDP0019

Paniculide C

Canonical SMILES: CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C

Class: Oxepanes

Disease: AD

PCNDIDP0020

Papaverine

Canonical SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDP0021

Paraldehyde

Canonical SMILES: CC1OC(OC(O1)C)C

Class: Trioxanes

Disease: AD

PCNDIDP0022

Parthenicin

Canonical SMILES: CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C

Class: Prenol lipids

Disease: AD

PCNDIDP0023

Parthenium

Canonical SMILES: CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0024

Parthenolide

Canonical SMILES: CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0025

Patchoulane

Canonical SMILES: CC1CCC23C1CC(C2(C)C)CCC3C

Class: Prenol lipids

Disease: AD

PCNDIDP0026

Patchouli alcohol

Canonical SMILES: CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDP0027

Patuletin

Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDP0028

Patulin

Canonical SMILES: C1C=C2C(=CC(=O)O2)C(O1)O

Class: Pyrans

Disease: AD

PCNDIDP0029

p-Coumaroyltyramine

Canonical SMILES: C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDP0030

P-Cresol

Canonical SMILES: CC1=CC=C(C=C1)O

Class: Phenols

Disease: AD, PD

PCNDIDP0031

p-CYMENE

Canonical SMILES: CC1=CC=C(C=C1)C(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0032

Pectolinarigenin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O

Class: Flavonoids

Disease: AD, PD

PCNDIDP0033

Pedalitin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0034

Pedatisectine F

Canonical SMILES: CC1=CN=CC(=N1)C(C(C(CO)O)O)O

Class: Diazines

Disease: AD, PD

PCNDIDP0035

Pedicellin

Canonical SMILES: COC1=C(C(=C(C(=C1OC)OC)OC)OC)C(=O)C=CC2=CC=CC=C2

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDP0036

Pedunculagin

Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD, PD

PCNDIDP0037

Peiminine

Canonical SMILES: CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDP0038

Pelargonidin

Canonical SMILES: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDP0039

Pelargonidin 3-O-galactoside

Canonical SMILES: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0040

Pellitorine

Canonical SMILES: CCCCCC=CC=CC(=O)NCC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDP0041

Penduletin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDP0042

Penniclavine

Canonical SMILES: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O

Class: Ergoline and derivatives

Disease: AD, PD

PCNDIDP0043

Pentadecanoic acid

Canonical SMILES: CCCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0044

Pentanoic acid, 5-hydroxy-4-oxo-

Canonical SMILES: C(CC(=O)O)C(=O)CO

Class: Keto acids and derivatives

Disease: AD

PCNDIDP0045

Pentyl cinnamate

Canonical SMILES: CCCCCOC(=O)C=CC1=CC=CC=C1

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDP0046

Peonidin

Canonical SMILES: COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0047

peonidin-3-O-beta-D-glucoside

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)[O-]

Class: Flavonoids

Disease: AD

PCNDIDP0048

Pepstatin

Canonical SMILES: CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

Class: Peptidomimetics

Disease: AD

PCNDIDP0050

Perillyl acetate

Canonical SMILES: CC(=C)C1CCC(=CC1)COC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDP0052

Perlolyrine

Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO

Class: Harmala alkaloids

Disease: AD

PCNDIDP0053

Permethrin

Canonical SMILES: CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C

Class: Fatty Acyls

Disease: AD

PCNDIDP0054

Persenone A

Canonical SMILES: CCCCCC=CCC=CCCCCCC=CC(=O)CC(COC(=O)C)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0055

Persenone B

Canonical SMILES: CCCCCCCCCCCCCC=CC(=O)CC(COC(=O)C)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0058

Petunidin

Canonical SMILES: COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0059

Petunidin 3-glucoside

Canonical SMILES: COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0060

Petunidin chloride

Canonical SMILES: COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]

Class: Flavonoids

Disease: AD

PCNDIDP0063

Phaseol

Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDP0064

Phaseolin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDP0065

Phaseolinisoflavan

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDP0066

Phaseollidin

Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDP0067

Phellamurin

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDP0068

Phellodenol C

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)CO

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDP0069

Phellodensin C

Canonical SMILES: CC(C)(C1CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0070

Phellopterin

Canonical SMILES: CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0071

Phenacein

Canonical SMILES: C1=CC2=NC3=C(C=C(C=C3N=C2C(=C1)O)O)C(=O)O

Class: Diazanaphthalenes

Disease: AD

PCNDIDP0072

Phenanthrene

Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C32

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDP0073

Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-7-hydroxy-6-(hydroxymethyl)-1-methyl-

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4CO)O

Class: Prenol lipids

Disease: AD

PCNDIDP0075

Phenethyl benzoate

Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0077

Phenethyl octanoate

Canonical SMILES: CCCCCCCC(=O)OCCC1=CC=CC=C1

Class: Fatty Acyls

Disease: AD

PCNDIDP0078

Phenethylamine

Canonical SMILES: C1=CC=C(C=C1)CCN

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0079

Phenol

Canonical SMILES: C1=CC=C(C=C1)O

Class: Phenols

Disease: AD, PD

PCNDIDP0080

Phenol, 2-methoxy(2-propenyl)-

Canonical SMILES: COC1=C(C=CC=C1O)CC=C

Class: Phenols

Disease: AD

PCNDIDP0082

Phenyl beta-D-glucopyranoside

Canonical SMILES: C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDP0083

Phenyl isobutyrate

Canonical SMILES: CC(C)C(=O)OC1=CC=CC=C1

Class: Phenol esters

Disease: AD, PD

PCNDIDP0084

Phenylacetic Acid

Canonical SMILES: C1=CC=C(C=C1)CC(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0085

Phenylacetone

Canonical SMILES: CC(=O)CC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0086

Phenylalanine

Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDP0087

Phenylpropiolic acid

Canonical SMILES: C1=CC=C(C=C1)C#CC(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0088

Phenylpyruvic acid

Canonical SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0090

Pheophytin a

Canonical SMILES: CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C

Class: Tetrapyrroles and derivatives

Disease: AD

PCNDIDP0091

Pheophytin b

Canonical SMILES: CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C

Class: Tetrapyrroles and derivatives

Disease: AD

PCNDIDP0092

Phloretin

Canonical SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDP0093

Phlorizin

Canonical SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDP0095

Phthalic acid

Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0096

Phthalic acid, butyl isohexyl ester

Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0097

Phthalic acid, isobutyl octyl ester

Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0100

p-Hydroxyphenylethyl p-coumarate

Canonical SMILES: C1=CC(=CC=C1CCOC(=O)C=CC2=CC=C(C=C2)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDP0101

Physcion

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC

Class: Anthracenes

Disease: AD

PCNDIDP0102

Physcion 8-glucoside

Canonical SMILES: CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC

Class: Anthracenes

Disease: AD

PCNDIDP0103

Physostigmine

Canonical SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

Class: Indoles and derivatives

Disease: AD, Meningitis

PCNDIDP0105

Physovenine

Canonical SMILES: CC12CCOC1N(C3=C2C=C(C=C3)OC(=O)NC)C

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDP0106

Phytic acid

Canonical SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDP0107

Phytol [FHFI]

Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C

Class: Prenol lipids

Disease: AD

PCNDIDP0108

Phytonadione

Canonical SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C

Class: Prenol lipids

Disease: AD

PCNDIDP0109

Piceatannol

Canonical SMILES: C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O

Class: Stilbenes

Disease: AD

PCNDIDP0110

Piceatannol 3'-O-glucoside

Canonical SMILES: C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Class: Stilbenes

Disease: AD

PCNDIDP0111

Piceid

Canonical SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O

Class: Stilbenes

Disease: AD

PCNDIDP0112

Picein

Canonical SMILES: CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDP0114

Picrotoxin

Canonical SMILES: CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O

Class: Furopyrans

Disease: AD

PCNDIDP0115

Picrotoxinin

Canonical SMILES: CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C

Class: Furopyrans

Disease: AD

PCNDIDP0116

Pilocarpine

Canonical SMILES: CCC1C(COC1=O)CC2=CN=CN2C

Class:

Disease: AD

PCNDIDP0117

Pinguisone

Canonical SMILES: CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0118

Pinocembrin

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

Class: Flavonoids

Disease: AD, PD, Meningitis, Multiple sclreosis

PCNDIDP0119

Pinol

Canonical SMILES: CC1=CCC2CC1OC2(C)C

Class: Tetrahydrofurans

Disease: AD, PD

PCNDIDP0120

Pinoresinol

Canonical SMILES: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O

Class: Furanoid lignans

Disease: AD

PCNDIDP0121

Pinoresinol diglucoside

Canonical SMILES: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O

Class: Lignan glycosides

Disease: AD

PCNDIDP0123

Piperenol B

Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)O)OC(=O)C3=CC=CC=C3)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0124

Piperine

Canonical SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3

Class:

Disease: AD, PD, Huntington disease, Meningitis, Multiple sclreosis

PCNDIDP0125

Piperitenone

Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC1

Class: Prenol lipids

Disease: AD

PCNDIDP0126

Piperitylhonokiol

Canonical SMILES: CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0127

Piperlongumine

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDP0128

Pipernonaline

Canonical SMILES: C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3

Class: Benzodioxoles

Disease: AD, PD

PCNDIDP0129

Piperolein B

Canonical SMILES: C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3

Class: Benzodioxoles

Disease: AD, PD

PCNDIDP0131

Piperonal

Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C=O

Class: Benzodioxoles

Disease: AD

PCNDIDP0132

Piperonylic acid

Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)O

Class: Benzodioxoles

Disease: AD, PD

PCNDIDP0133

Pisatin

Canonical SMILES: COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O

Class: Isoflavonoids

Disease: AD

PCNDIDP0134

Piscidic acid

Canonical SMILES: C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O

Class: Phenylpropanoic acids

Disease: AD

PCNDIDP0135

Plumbagin

Canonical SMILES: CC1=CC(=O)C2=C(C1=O)C=CC=C2O

Class: Naphthalenes

Disease: AD

PCNDIDP0136

Plumieride

Canonical SMILES: CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O

Class: Prenol lipids

Disease: AD

PCNDIDP0137

p-Menth-3-en-1-ol

Canonical SMILES: CC(C)C1=CCC(CC1)(C)O

Class: Prenol lipids

Disease: AD

PCNDIDP0138

p-Mentha-1,3,8-triene

Canonical SMILES: CC1=CC=C(CC1)C(=C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0139

p-Mentha-1,5-dien-8-ol

Canonical SMILES: CC1=CCC(C=C1)C(C)(C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0140

p-Menthan-3-one

Canonical SMILES: CC1CCC(C(=O)C1)C(C)C

Class: Prenol lipids

Disease: AD, Meningitis

PCNDIDP0141

Podofilox

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O

Class: Lignan lactones

Disease: AD

PCNDIDP0142

Podophyllotoxone

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

Class: Lignan lactones

Disease: AD

PCNDIDP0143

Podoverine A

Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C

Class: Flavonoids

Disease: AD

PCNDIDP0144

Pomiferin

Canonical SMILES: CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C

Class: Isoflavonoids

Disease: AD

PCNDIDP0145

Poncimarin

Canonical SMILES: CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0146

Pontevedrine

Canonical SMILES: CN1C2=C3C(=CC(=C(C3=C4C=C(C(=CC4=C2)OC)OC)OC)OC)C(=O)C1=O

Class: Aporphines

Disease: AD

PCNDIDP0147

Ponticaepoxide

Canonical SMILES: CC#CC#CC#CC=CC1C(O1)C=C

Class: Epoxides

Disease: AD

PCNDIDP0148

Poriol

Canonical SMILES: CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0149

praeroside IV

Canonical SMILES: CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0150

Praeruptorin E

Canonical SMILES: CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0151

Pramocaine

Canonical SMILES: CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2

Class: Phenol ethers

Disease: AD, PD

PCNDIDP0152

Pranferol

Canonical SMILES: CC(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0153

Pratensein

Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDP0154

Precatorine

Canonical SMILES: C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0156

Prehispanolone

Canonical SMILES: CC1C(=O)CC2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0157

Preleoheterin

Canonical SMILES: CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDP0158

Preskimmianine

Canonical SMILES: CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDP0159

Pristimerin

Canonical SMILES: CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDP0160

Procurcumadiol

Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0161

Procurcumenol

Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0162

Procyanidin

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0163

Procyanidin B2

Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0164

Procyanidin B-5 3,3'-di-O-gallate

Canonical SMILES: C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDP0165

Progesterone

Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

Class: Steroids and steroid derivatives

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDP0166

Proglobeflowery acid

Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0167

Proline

Canonical SMILES: C1CC(NC1)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDP0168

Propane, 1-(1-methylethoxy)-

Canonical SMILES: CCCOC(C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDP0169

Propanedinitrile, (1-methylethenyl)(phenylmethyl)-

Canonical SMILES: CC(=C)C(CC1=CC=CC=C1)(C#N)C#N

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0170

Propionic Acid

Canonical SMILES: CCC(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDP0171

Propionylshikonin

Canonical SMILES: CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

Class: Naphthalenes

Disease: AD

PCNDIDP0173

Propoxur

Canonical SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC

Class: Phenol ethers

Disease: AD

PCNDIDP0174

Propranolol

Canonical SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O

Class: Naphthalenes

Disease: AD, PD

PCNDIDP0175

Propyl cinnamate

Canonical SMILES: CCCOC(=O)C=CC1=CC=CC=C1

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDP0176

Propyl gallate

Canonical SMILES: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0177

Propyl isovalerate

Canonical SMILES: CCCOC(=O)CC(C)C

Class: Fatty Acyls

Disease: AD

PCNDIDP0178

Propyleneglycol monoleate

Canonical SMILES: CCCCCCCCCC=CCCCCCCC(=O)OCCCO

Class: Fatty Acyls

Disease: AD

PCNDIDP0179

prostaglandin A1

Canonical SMILES: CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0180

Prostalidin A

Canonical SMILES: COC1=C2C(=CC3=C(C4=C(C=C31)C(=O)OC4)C5=CC6=C(C=C5O)OCO6)OCO2

Class: Arylnaphthalene lignans

Disease: AD

PCNDIDP0181

Prostratin

Canonical SMILES: CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C

Class: Prenol lipids

Disease: AD

PCNDIDP0183

Protopapaverine

Canonical SMILES: CN1C=CC2=CC(=O)C(=CC2=C1CC3=CC(=C(C=C3)OC)OC)O

Class: Isoquinolines and derivatives

Disease: AD

PCNDIDP0184

Protopine

Canonical SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3

Class: Protopine alkaloids

Disease: AD, PD

PCNDIDP0187

Prunasin

Canonical SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDP0188

Prunetin

Canonical SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDP0189

Prunin

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

Class: Flavonoids

Disease: AD

PCNDIDP0190

Przewalskin

Canonical SMILES: CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDP0191

Przewalskin B

Canonical SMILES: CC(C)C1=CC23CCC4C(=CCCC4(C)C)C2OC(=O)C3(C1=O)O

Class: Naphthofurans

Disease: AD

PCNDIDP0192

Przewalskin C

Canonical SMILES: CC(C)C1=C(C(=C2CC3=CCCC(C3CC(C2=C1)OC)(C)C)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0193

Przewalskin D

Canonical SMILES: CC(C)C1=C(C(=C2C=C3C=CCC(C3CCC2=C1)(C)C)O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0194

Przewaquinone A

Canonical SMILES: CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDP0195

Przewaquinone B

Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO

Class: Prenol lipids

Disease: AD

PCNDIDP0197

Pseudobaptigenin

Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O

Class: Isoflavonoids

Disease: AD

PCNDIDP0198

Pseudocoptisine

Canonical SMILES: C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDP0199

Pseudoephedrine

Canonical SMILES: CC(C(C1=CC=CC=C1)O)NC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDP0200

Pseudoprotopine

Canonical SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=CC5=C(C=C4C1)OCO5)OCO3

Class: Protopine alkaloids

Disease: AD

PCNDIDP0201

Psilostachyin A

Canonical SMILES: CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C

Class: Prenol lipids

Disease: AD

PCNDIDP0202

Psoralen

Canonical SMILES: C1=CC(=O)OC2=CC3=C(C=CO3)C=C21

Class: Coumarins and derivatives

Disease: AD, PD, Myasthenia Gravis

PCNDIDP0203

Psychotridine

Canonical SMILES: CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Class: Indoles and derivatives

Disease: AD

PCNDIDP0204

Pteleine

Canonical SMILES: COC1=CC2=C(C=C1)N=C3C(=C2OC)C=CO3

Class: Quinolines and derivatives

Disease: AD

PCNDIDP0205

Pteleprenine

Canonical SMILES: CC(=CCC1=C(C2=C(C3=C(C=C2)OCO3)N(C1=O)C)OC)C

Class: Quinolines and derivatives

Disease: AD

PCNDIDP0206

Pterocarpine

Canonical SMILES: COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5

Class: Isoflavonoids

Disease: AD, PD

PCNDIDP0207

Pteroside B

Canonical SMILES: CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C

Class: Organooxygen compounds

Disease: AD

PCNDIDP0208

Pterosin B

Canonical SMILES: CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C

Class: Indanes

Disease: AD

PCNDIDP0209

Pterosin C

Canonical SMILES: CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O

Class: Indanes

Disease: AD

PCNDIDP0210

Pterosin O

Canonical SMILES: CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C

Class: Indanes

Disease: AD, PD

PCNDIDP0211

pterosin S

Canonical SMILES: CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O

Class: Indanes

Disease: AD

PCNDIDP0212

Pterostilbene

Canonical SMILES: COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC

Class: Stilbenes

Disease: AD, PD, Huntington disease

PCNDIDP0213

Pteryxin

Canonical SMILES: CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDP0214

Puerarin

Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

Class: Isoflavonoids

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDP0215

Pulegone

Canonical SMILES: CC1CCC(=C(C)C)C(=O)C1

Class: Prenol lipids

Disease: AD

PCNDIDP0216

Pulmatin

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O

Class: Anthracenes

Disease: AD

PCNDIDP0218

Punicic acid

Canonical SMILES: CCCCC=CC=CC=CCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDP0219

Purapuridine

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDP0220

Purpureine

Canonical SMILES: CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC

Class: Aporphines

Disease: AD, PD

PCNDIDP0221

Purpurin

Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O

Class: Anthracenes

Disease: AD

PCNDIDP0222

p-Xylene

Canonical SMILES: CC1=CC=C(C=C1)C

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDP0223

Pyretrin II

Canonical SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C

Class: Fatty Acyls

Disease: AD

PCNDIDP0225

Pyridoxine

Canonical SMILES: CC1=NC=C(C(=C1O)CO)CO

Class: Pyridines and derivatives

Disease: AD, PD

PCNDIDP0226

Pyrocurzerenone

Canonical SMILES: CC1=CC2=C(CC1)C(=CC3=C2C(=CO3)C)C

Class: Prenol lipids

Disease: AD

PCNDIDP0227

Pyrogallol

Canonical SMILES: C1=CC(=C(C(=C1)O)O)O

Class: Phenols

Disease: AD

PCNDIDP0228

Pyruvic Acid

Canonical SMILES: CC(=O)C(=O)O

Class: Keto acids and derivatives

Disease: AD

PCNDIDQ0001

Qianhucoumarin A

Canonical SMILES: CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDQ0002

Quercetagetin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O

Class: Flavonoids

Disease: AD, Myasthenia Gravis

PCNDIDQ0003

Quercetagetin-6,7-3',4'-tetramethyl Ether

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDQ0004

Quercetin

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Class: Flavonoids

Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDQ0005

Quercetin 3,3'-dimethyl ether

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDQ0006

Quercetin 3,4'-diglucoside

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDQ0007

quercetin 3-O-glucuronide

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDQ0008

Quercetin pentamethyl ether

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDQ0009

Quercetin-3-glucoside

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-]

Class: Flavonoids

Disease: AD

PCNDIDQ0010

Quercetin-3-O-arabinoside

Canonical SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDQ0011

Quercitrin

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDQ0012

Questin

Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O

Class: Anthracenes

Disease: AD

PCNDIDQ0013

Questinol

Canonical SMILES: COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)O

Class: Anthracenes

Disease: AD

PCNDIDQ0014

Quindoline

Canonical SMILES: C1=CC=C2C(=C1)C=C3C(=N2)C4=CC=CC=C4N3

Class: Quinolines and derivatives

Disease: AD

PCNDIDQ0015

Quinovic acid

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C(=O)O)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDR0001

R-1,2-Propanediol

Canonical SMILES: CC(CO)O

Class: Organooxygen compounds

Disease: AD

PCNDIDR0002

Ranupetin

Canonical SMILES: COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDR0003

Regaloside B

Canonical SMILES: CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O

Class: Glycerolipids

Disease: AD

PCNDIDR0004

Regaloside D

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OCC(CO)OC2C(C(C(C(O2)CO)O)O)O)O

Class: Glycerolipids

Disease: AD

PCNDIDR0005

Regaloside E

Canonical SMILES: CC(=O)OCC(COC(=O)C=CC1=CC(=C(C=C1)O)O)OC2C(C(C(C(O2)CO)O)O)O

Class: Glycerolipids

Disease: AD

PCNDIDR0006

rel-(2aR,4aS,8aS)-Decahydro-2,2,4a-trimethyl-8-methylenecyclobut[c]indene

Canonical SMILES: CC1(CC23C1CCC2(CCCC3=C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDR0007

rel-(3S,3aR,6S,6aS)-3,6-Bis(4-hydroxy-3-methoxyphenyl)tetrahydrofuro[3,4-c]furan-1(3H)-one

Canonical SMILES: COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O

Class: Lignan lactones

Disease: AD

PCNDIDR0008

Rengyol

Canonical SMILES: C1CC(CCC1O)(CCO)O

Class: Organooxygen compounds

Disease: AD

PCNDIDR0010

Rescinnamine

Canonical SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC

Class: Yohimbine alkaloids

Disease: AD

PCNDIDR0011

Reserpiline

Canonical SMILES: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC

Class: Yohimbine alkaloids

Disease: AD

PCNDIDR0012

Reserpine

Canonical SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

Class: Yohimbine alkaloids

Disease: AD

PCNDIDR0013

Resorcinol

Canonical SMILES: C1=CC(=CC(=C1)O)O

Class: Phenols

Disease: AD

PCNDIDR0014

Resveratrol

Canonical SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

Class: Stilbenes

Disease: AD, PD, Huntington disease, Meningitis

PCNDIDR0016

Reticuline

Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDR0017

Retinol

Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDR0018

Retusin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDR0019

Reynosin

Canonical SMILES: CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C

Class: Prenol lipids

Disease: AD

PCNDIDR0020

Rhamnazin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O

Class: Flavonoids

Disease: AD

PCNDIDR0021

Rhamnetin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDR0022

Rhamnocitrin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDR0023

Rhamnocitrin 3-rhamnoside

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDR0024

Rhapontin

Canonical SMILES: COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O

Class: Stilbenes

Disease: AD

PCNDIDR0025

Rhein

Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O

Class: Anthracenes

Disease: AD, Meningitis

PCNDIDR0026

Rhododendrol

Canonical SMILES: CC(CCC1=CC=C(C=C1)O)O

Class: Phenols

Disease: AD, PD

PCNDIDR0027

Rhoeadine

Canonical SMILES: CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3

Class: Rhoeadine alkaloids

Disease: AD, PD

PCNDIDR0028

Riboflavin

Canonical SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O

Class: Pteridines and derivatives

Disease: AD

PCNDIDR0029

Ricinoleic acid

Canonical SMILES: CCCCCCC(CC=CCCCCCCCC(=O)O)O

Class: Fatty Acyls

Disease: AD

PCNDIDR0030

Riddelline

Canonical SMILES: CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O

Class:

Disease: AD

PCNDIDR0031

Rimuene

Canonical SMILES: CC1(CCCC2C1=CCC3C2(CCC(C3)(C)C=C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDR0032

Rivularin (flavone)

Canonical SMILES: COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O

Class: Flavonoids

Disease: AD

PCNDIDR0033

Robinetin

Canonical SMILES: C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDR0034

Robinin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDR0035

Roemerine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3

Class: Aporphines

Disease: AD, PD

PCNDIDR0036

Rosmadial

Canonical SMILES: CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C=O)(C)C)C(=O)O2)O

Class: Benzofurans

Disease: AD

PCNDIDR0037

Rosmanol

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDR0038

Rosmaridiphenol

Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)CCC3C(C2=O)CCCC3(C)C)O)O

Class: Prenol lipids

Disease: AD

PCNDIDR0039

Rosmarinic acid

Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD, Huntington disease, Myasthenia Gravis

PCNDIDR0040

Rottlerin

Canonical SMILES: CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C=CC4=CC=CC=C4)O)O

Class: Diarylheptanoids

Disease: AD, Meningitis

PCNDIDR0041

Rotundene

Canonical SMILES: CC1CCC2C1CC3CCC2(C=C3C)C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDR0042

Rotundenol

Canonical SMILES: CC1CCC2C1CC3CCC2(C(C3=C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDR0043

Rotundine

Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDR0044

Rubilactone

Canonical SMILES: COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O

Class: Naphthopyrans

Disease: AD

PCNDIDR0045

Rubrobrassicin

Canonical SMILES: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDR0046

Rubroflavin

Canonical SMILES: CSC1=C(C(=CC(=C1)O)S(=O)C)N=NC(=O)N

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDR0048

Rubschisantherin

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C)OC)OC)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDR0049

Ruscogenin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

Class: Prenol lipids

Disease: AD

PCNDIDR0050

Rutaecarpine

Canonical SMILES: C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4

Class: Indoles and derivatives

Disease: AD, PD, Myasthenia Gravis

PCNDIDR0052

Rutin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD, Epilepsy, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDS0001

S-adenosylmethionine

Canonical SMILES: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O

Class: 5'-deoxyribonucleosides

Disease: AD

PCNDIDS0002

Safflor Yellow A

Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC5C3OC(C(C5O)O)CO)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDS0003

Safranal

Canonical SMILES: CC1=C(C(CC=C1)(C)C)C=O

Class: Organic oxides

Disease: AD, PD

PCNDIDS0004

Safrole

Canonical SMILES: C=CCC1=CC2=C(C=C1)OCO2

Class: Benzodioxoles

Disease: AD, PD

PCNDIDS0005

Sagittatoside A

Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0006

Saikosaponin D

Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDS0007

Saikosaponin-a

Canonical SMILES: CC1C(C(C(C(O1)COC2CCC3(C(C2CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)COC8C(C(C(C(O8)CO)O)O)O)O

Class:

Disease: AD

PCNDIDS0008

Salicin

Canonical SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDS0009

Salicyl alcohol

Canonical SMILES: C1=CC=C(C(=C1)CO)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDS0012

Salicylamide

Canonical SMILES: C1=CC=C(C(=C1)C(=O)N)O

Class: Phenols

Disease: AD

PCNDIDS0013

Salicylate

Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)[O-]

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDS0014

Salicylic Acid

Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDS0015

Salidroside

Canonical SMILES: C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD, PD, Meningitis

PCNDIDS0016

Salireposide

Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDS0017

s-Allyl cysteine sulfoxide

Canonical SMILES: C=CCS(=O)OC(=O)C(CS)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0018

S-allyl-L-cysteine

Canonical SMILES: C=CCSCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0019

s-Allylmercaptocysteine

Canonical SMILES: C=CCSSCC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0020

Salsoline

Canonical SMILES: CC1C2=CC(=C(C=C2CCN1)O)OC

Class: Tetrahydroisoquinolines

Disease: AD

PCNDIDS0021

Salsolinol

Canonical SMILES: CC1C2=CC(=C(C=C2CCN1)O)O

Class: Tetrahydroisoquinolines

Disease: AD, PD

PCNDIDS0023

Salvianic acid B

Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O

Class: 2-arylbenzofuran flavonoids

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis

PCNDIDS0024

Salvianolic acid A

Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O

Class: Stilbenes

Disease: AD, PD, Huntington disease

PCNDIDS0025

Salvianolic acid G

Canonical SMILES: C1C(C(=O)C2=CC3=C(C(=C(C=C3)O)O)OC4=C(C=CC1=C24)O)C(=O)O

Class: Benzoxepines

Disease: AD

PCNDIDS0026

Salvigenin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O

Class: Flavonoids

Disease: AD, PD

PCNDIDS0027

Salvilenone

Canonical SMILES: CC1=C2C=CC3=C4C2=C(C=C1)C(=O)C(=C4OC3(C)C)C(C)C

Class: Phenalenes

Disease: AD

PCNDIDS0028

Salviolone

Canonical SMILES: CC1=C(C(=O)C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDS0029

Sambacein I

Canonical SMILES: CC=C(C=O)C(CC=O)CC(=O)OCC1C(C(CC1C(CO)COC(=O)CC(CC=O)C(=CC)C=O)OC(=O)CC(CC=O)C(=CC)C=O)C

Class: Prenol lipids

Disease: AD

PCNDIDS0030

Sambacoside A

Canonical SMILES: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0031

Sanggenol A

Canonical SMILES: CC(=CCCC(=CCC1=C(C=CC(=C1O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDS0032

Sanggenol L

Canonical SMILES: CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDS0033

Sanggenol N

Canonical SMILES: CC(=CCC1=CC(=C(C2=C1OC(C=C2)(C)C)O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDS0034

Sanggenone H

Canonical SMILES: CC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDS0035

Sanggenone K

Canonical SMILES: CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)CC=C(C)C)O)C)C

Class: Flavonoids

Disease: AD

PCNDIDS0036

Sanguinarine

Canonical SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6

Class: Benzophenanthridine alkaloids

Disease: AD, PD

PCNDIDS0037

Sanjoinenine

Canonical SMILES: CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C=CC3=CC=CC=C3)C(C)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0038

Sanjoinine B

Canonical SMILES: CC(C)CC1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)NC)C(C)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0039

Santalol

Canonical SMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)CO

Class: Prenol lipids

Disease: AD

PCNDIDS0040

Santamarine

Canonical SMILES: CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDS0041

Saponarin

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0042

Sappanchalcone

Canonical SMILES: COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD

PCNDIDS0043

Saringosterol

Canonical SMILES: CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C=C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDS0044

Sarisan

Canonical SMILES: COC1=CC2=C(C=C1CC=C)OCO2

Class: Benzodioxoles

Disease: AD, PD

PCNDIDS0046

Sativanone

Canonical SMILES: COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC

Class: Isoflavonoids

Disease: AD

PCNDIDS0047

Sauchinone

Canonical SMILES: CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5

Class: Benzopyrans

Disease: AD, PD

PCNDIDS0048

Saulatine

Canonical SMILES: COC1=C(C2=C(C=C1)C3C(=O)C4=CC(=C(C=C4CCN3C(=O)C2)OC)OC)OC

Class: Benzazepines

Disease: AD

PCNDIDS0049

Scandenolide

Canonical SMILES: CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0050

Schisandrin

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC

Class: Tannins

Disease: AD, PD

PCNDIDS0051

Schisanhenol

Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC

Class: Tannins

Disease: AD, PD

PCNDIDS0053

Schizandrer A

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDS0055

Schizandrin C

Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3

Class: Tannins

Disease: AD

PCNDIDS0056

Schizonepetoside A

Canonical SMILES: CC1CCC(C(=O)C1)C(=COC2C(C(C(C(O2)CO)O)O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDS0057

Schizonepetoside B

Canonical SMILES: CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C

Class: Pyranodioxins

Disease: AD

PCNDIDS0058

Schizonepetoside D

Canonical SMILES: CC1CCC(C(=O)C1)C(=C)COC2C(C(C(C(O2)CO)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDS0059

Sciadopitysin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDS0060

Scoparone

Canonical SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)OC

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDS0062

Scopoletin

Canonical SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDS0063

Scopolin

Canonical SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDS0064

Scutellarein

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDS0065

Scutellarin

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

Class: Flavonoids

Disease: AD, Meningitis

PCNDIDS0066

Scutevulin

Canonical SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0067

Secoisolariciresinol

Canonical SMILES: COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O

Class: Dibenzylbutane lignans

Disease: AD, PD, Meningitis

PCNDIDS0068

Secologanate

Canonical SMILES: C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC=O

Class: Prenol lipids

Disease: AD

PCNDIDS0069

Secologanin

Canonical SMILES: COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDS0070

Secologanoside

Canonical SMILES: C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDS0071

Securinine

Canonical SMILES: C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4

Class: Indolizidines

Disease: AD

PCNDIDS0072

Selagine

Canonical SMILES: CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3

Class: Quinolines and derivatives

Disease: AD

PCNDIDS0073

Selina-4(14),7(11)-dien-8-one

Canonical SMILES: CC(=C1CC2C(=C)CCCC2(CC1=O)C)C

Class: Prenol lipids

Disease: AD

PCNDIDS0074

Se-methylselenocysteine

Canonical SMILES: C[Se]CC(C(=O)O)N

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0075

Semilicoisoflavone B

Canonical SMILES: CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C

Class: Isoflavonoids

Disease: AD, PD

PCNDIDS0076

Senkyunolide A

Canonical SMILES: CCCCC1C2=C(C=CCC2)C(=O)O1

Class: Isobenzofurans

Disease: AD, Myasthenia Gravis

PCNDIDS0077

Senkyunolide C

Canonical SMILES: CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1

Class: Isocoumarans

Disease: AD

PCNDIDS0078

Senkyunolide D

Canonical SMILES: CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O

Class: Isobenzofurans

Disease: AD

PCNDIDS0079

Senkyunolide E

Canonical SMILES: CCC(C=C1C2=CC=CC=C2C(=O)O1)O

Class: Isocoumarans

Disease: AD

PCNDIDS0080

Senkyunolide F

Canonical SMILES: CCC(C=C1C2=C(C=CCC2)C(=O)O1)O

Class: Isobenzofurans

Disease: AD

PCNDIDS0081

Senkyunolide G

Canonical SMILES: CCCCC1(C2=C(C=CCC2)C(=O)O1)O

Class: Isobenzofurans

Disease: AD

PCNDIDS0082

Senkyunolide K

Canonical SMILES: CCCCC1C2=C(C=CCC2O)C(=O)O1

Class: Isobenzofurans

Disease: AD

PCNDIDS0083

Senkyunolide N

Canonical SMILES: CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1

Class: Isobenzofurans

Disease: AD

PCNDIDS0084

Serotonin

Canonical SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDS0086

Sesaminol

Canonical SMILES: C1C2C(COC2C3=CC4=C(C=C3O)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

Class: Furanoid lignans

Disease: AD

PCNDIDS0087

Sesamol

Canonical SMILES: C1OC2=C(O1)C=C(C=C2)O

Class: Benzodioxoles

Disease: AD, PD, Meningitis

PCNDIDS0088

Sesamolin

Canonical SMILES: C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

Class: Benzodioxoles

Disease: AD, PD

PCNDIDS0089

Sesamolinol

Canonical SMILES: COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O

Class: Phenols

Disease: AD, PD

PCNDIDS0090

Sesibiricin

Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDS0091

Sesquicineole

Canonical SMILES: CC(=CCCC1(C2CCC(O1)(CC2)C)C)C

Class: Oxanes

Disease: AD

PCNDIDS0092

Sessilifoliamide A

Canonical SMILES: CCC1C2C3CCC(=O)N3CCCC2OC14CC(C(=O)O4)C

Class: Stemona alkaloids

Disease: AD

PCNDIDS0093

Sessilifoliamide B

Canonical SMILES: CCC(C1CCCCN2C1CCC2=O)C3CC(C(=O)O3)C

Class: Pyrroloazepines

Disease: AD, Meningitis

PCNDIDS0094

Sessilifoliamide C

Canonical SMILES: CCC(C1CCCCN2C1CCC2=O)C3C=C(C(=O)O3)C

Class: Pyrroloazepines

Disease: AD

PCNDIDS0095

Sessilifoliamide E

Canonical SMILES: CCC1C2C(C(C(=O)O2)C)C3CC(N(C3=O)CCCCC1=O)C4CC(C(=O)O4)C

Class: Lactones

Disease: AD

PCNDIDS0096

Sexangularetin

Canonical SMILES: COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0097

Shikimic acid

Canonical SMILES: C1C(C(C(C=C1C(=O)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDS0098

Shikonofuran B

Canonical SMILES: CCC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O

Class: Phenols

Disease: AD

PCNDIDS0099

Shikonofuran C

Canonical SMILES: CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O

Class: Phenols

Disease: AD

PCNDIDS0100

Shinflavanone

Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C

Class: Flavonoids

Disease: AD

PCNDIDS0101

Shinpterocarpin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC4C3OC5=C4C=CC(=C5)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDS0102

Shiromodiol diacetate

Canonical SMILES: CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDS0103

Shogaol

Canonical SMILES: CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD, Huntington disease

PCNDIDS0104

Sideritoflavone

Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDS0105

Sigmoidin B

Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDS0106

Silandrin

Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

Class: Flavonolignans

Disease: AD, PD

PCNDIDS0108

Silicine

Canonical SMILES: CCC1CN(CC2C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C

Class: Indoles and derivatives

Disease: AD

PCNDIDS0110

Silymarin

Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

Class: Flavonolignans

Disease: AD, Meningitis, Myasthenia Gravis, Multiple sclreosis

PCNDIDS0111

Sinapaldehyde

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC=O

Class: Phenols

Disease: AD, PD

PCNDIDS0112

Sinapic acid

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)O

Class: Cinnamic acids and derivatives

Disease: AD, PD

PCNDIDS0113

Sinapyl alcohol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CCO

Class: Phenols

Disease: AD, PD

PCNDIDS0114

Sinensetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDS0115

Sinoacutine

Canonical SMILES: CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC

Class: Phenanthrenes and derivatives

Disease: AD, PD

PCNDIDS0116

Sinomenine

Canonical SMILES: CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC

Class: Morphinans

Disease: AD, PD, Meningitis

PCNDIDS0117

Sitogluside

Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDS0118

Sitoindoside IX

Canonical SMILES: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)COC7C(C(C(C(O7)CO)O)O)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDS0119

Skimmianine

Canonical SMILES: COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDS0120

Skimmin

Canonical SMILES: C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDS0121

Skullcapflavone I

Canonical SMILES: COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O)OC

Class: Flavonoids

Disease: AD

PCNDIDS0122

Skullcapflavone II

Canonical SMILES: COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0123

Smilagenin

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1

Class: Prenol lipids

Disease: AD

PCNDIDS0124

Sodium ferulate

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDS0125

Solamargine

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1

Class: Steroids and steroid derivatives

Disease: AD, Huntington disease

PCNDIDS0126

Solanidine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDS0127

Solanine

Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDS0130

Sophoradochromene

Canonical SMILES: CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=CC(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDS0131

Sophoraflavanone G

Canonical SMILES: CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

Class: Flavonoids

Disease: AD

PCNDIDS0132

Sophoraisoflavanone A

Canonical SMILES: CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDS0133

Sophoranone

Canonical SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDS0134

Sophoricoside

Canonical SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDS0136

Sparassol

Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC)O)OC

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDS0138

Specioside

Canonical SMILES: C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDS0139

Spermidine

Canonical SMILES: C(CCNCCCN)CN

Class: Organonitrogen compounds

Disease: AD, PD

PCNDIDS0140

Spermine

Canonical SMILES: C(CCNCCCN)CNCCCN

Class: Organonitrogen compounds

Disease: AD, PD

PCNDIDS0141

Sphondin

Canonical SMILES: COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2

Class: Coumarins and derivatives

Disease: AD

PCNDIDS0142

Spinacetin

Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0143

Spinosin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDS0144

Spiraeoside

Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0145

Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)-

Canonical SMILES: CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC

Class: Tetrahydroisoquinolines

Disease: AD

PCNDIDS0146

Spiroxabovolide

Canonical SMILES: CC1CCCC2(O1)C(=C(C(=O)O2)C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDS0147

Squalene

Canonical SMILES: CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDS0148

Squamatic acid

Canonical SMILES: CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O

Class: Depsides and depsidones

Disease: AD

PCNDIDS0149

Stachydrine

Canonical SMILES: C[N+]1(CCCC1C(=O)[O-])C

Class: Carboxylic acids and derivatives

Disease: AD, PD

PCNDIDS0150

Stachyose hydrate from Stachys tuberifera

Canonical SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O

Class: Organooxygen compounds

Disease: AD

PCNDIDS0151

Stachyurin

Canonical SMILES: C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

Class: Tannins

Disease: AD, PD

PCNDIDS0152

Stearic Acid

Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDS0153

Stearidonic acid

Canonical SMILES: CCC=CCC=CCC=CCC=CCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDS0154

Stenine

Canonical SMILES: CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C

Class: Stemona alkaloids

Disease: AD

PCNDIDS0155

Stephanine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3

Class: Aporphines

Disease: AD

PCNDIDS0156

Stepharanine

Canonical SMILES: COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDS0157

Stepharine

Canonical SMILES: COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)OC

Class: Proaporphines

Disease: AD, PD

PCNDIDS0159

Sterigmatocystin

Canonical SMILES: COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O

Class: Sterigmatocystins

Disease: AD

PCNDIDS0160

Stesakine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)O)OCO3

Class: Aporphines

Disease: AD

PCNDIDS0161

Stevenin

Canonical SMILES: COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O

Class: Neoflavonoids

Disease: AD

PCNDIDS0162

stichloroside C1

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(CCC6(C5=CCC4C3(C)C)C)C(OC7=O)(C)CC(CC(C)C)OC(=O)C)C)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC)O)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(C(O1)CO)O)OC)O)O

Class: Prenol lipids

Disease: AD

PCNDIDS0163

Stigmasterol

Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Class: Steroids and steroid derivatives

Disease: AD, PD

PCNDIDS0164

Stizolamine

Canonical SMILES: CN1C(=CN=C(C1=O)N=C(N)N)CO

Class: Diazines

Disease: AD

PCNDIDS0165

Strychnine

Canonical SMILES: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75

Class: Strychnos alkaloids

Disease: AD, PD, Huntington disease

PCNDIDS0166

Stylopine

Canonical SMILES: C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Meningitis

PCNDIDS0167

Styrene

Canonical SMILES: C=CC1=CC=CC=C1

Class: Benzene and substituted derivatives

Disease: AD, Encephalitits, Meningitis

PCNDIDS0168

Suaveolic acid

Canonical SMILES: CC(C)C1CCC2=C(C1O)CCC3C2(CCCC3(C)C(=O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDS0169

Subergorgic acid

Canonical SMILES: CC1CC(=O)C23C1CCC2(C=C(C3C)C(=O)O)C

Class: Prenol lipids

Disease: AD

PCNDIDS0170

Suberosin

Canonical SMILES: CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDS0172

Suchilactone

Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2=CC3=CC4=C(C=C3)OCO4)OC

Class: Furanoid lignans

Disease: AD

PCNDIDS0173

Sudan III

Canonical SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O

Class: Azobenzenes

Disease: AD

PCNDIDS0174

Sugiol

Canonical SMILES: CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDS0175

Sulforaphane

Canonical SMILES: CS(=O)CCCCN=C=S

Class: Sulfoxides

Disease: AD, PD

PCNDIDS0176

Sumatrol

Canonical SMILES: CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDS0177

Suspenolic acid

Canonical SMILES: CC(=O)OC1CCC(=CC(=O)O)CC1

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDS0178

Swerchirin

Canonical SMILES: COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O

Class: Benzopyrans

Disease: AD, PD

PCNDIDS0179

Sweroside

Canonical SMILES: C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDS0180

Swertianin

Canonical SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O

Class: Benzopyrans

Disease: AD

PCNDIDS0181

Swertisin

Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDS0182

Sylvatesmin

Canonical SMILES: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC

Class: Furanoid lignans

Disease: AD

PCNDIDS0184

Symplocosidin

Canonical SMILES: COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0185

Syriacusin A

Canonical SMILES: CC1=CC2=C(C(=C(C=C2)O)C=O)C(=C1O)OC

Class: Naphthalenes

Disease: AD

PCNDIDS0186

Syriacusin B

Canonical SMILES: COC1=C(C=C2C=CC(=C(C2=C1OC)C=O)O)CO

Class: Naphthalenes

Disease: AD

PCNDIDS0187

Syriacusin C

Canonical SMILES: CC1=CC2=C3C(=C(C=C2)O)C(=O)OC3=C1OC

Class: Naphthalenes

Disease: AD

PCNDIDS0188

Syringaldehyde

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=O

Class: Phenols

Disease: AD, PD

PCNDIDS0189

Syringaresinol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC

Class: Furanoid lignans

Disease: AD

PCNDIDS0190

Syringetin

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDS0191

Syringic acid

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDS0192

Syringin

Canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDT0002

Tacrine

Canonical SMILES: C1CCC2=NC3=CC=CC=C3C(=C2C1)N

Class: Quinolines and derivatives

Disease: AD

PCNDIDT0003

Tamarixetin

Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDT0005

Tangeretin

Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC

Class: Flavonoids

Disease: AD, PD

PCNDIDT0006

Tanshinaldehyde

Canonical SMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O

Class: Prenol lipids

Disease: AD, PD

PCNDIDT0007

Tanshindiol C

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O

Class: Prenol lipids

Disease: AD

PCNDIDT0008

Tanshinol A

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CO

Class: Prenol lipids

Disease: AD

PCNDIDT0009

Tanshinol B

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O

Class: Prenol lipids

Disease: AD

PCNDIDT0010

Tanshinone I

Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C

Class: Prenol lipids

Disease: AD

PCNDIDT0011

Tanshinone IIA

Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDT0012

Taraxasterol

Canonical SMILES: CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C

Class: Prenol lipids

Disease: AD

PCNDIDT0013

Taspine

Canonical SMILES: CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC

Class: Coumarins and derivatives

Disease: AD

PCNDIDT0014

Taurine

Canonical SMILES: C(CS(=O)(=O)O)N

Class: Organic sulfonic acids and derivatives

Disease: AD, PD

PCNDIDT0015

Taxifolin

Canonical SMILES: C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDT0016

Tectochrysin

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O

Class: Flavonoids

Disease: AD

PCNDIDT0017

Tectoridin

Canonical SMILES: COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDT0018

Tectorigenin

Canonical SMILES: COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDT0019

Tembetarine

Canonical SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C

Class: Isoquinolines and derivatives

Disease: AD, PD

PCNDIDT0020

Tenathan

Canonical SMILES: CNC(=NC)NCC1=CC=CC=C1.OS(=O)(=O)O

Class: Organic sulfuric acids and derivatives

Disease: AD, PD

PCNDIDT0021

Tenaxin I

Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDT0022

Tephrosin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)C

Class: Isoflavonoids

Disease: AD

PCNDIDT0023

Teresantalol

Canonical SMILES: CC1(C2CC3C1(C3C2)C)CO

Class: Prenol lipids

Disease: AD

PCNDIDT0024

Terpinolene

Canonical SMILES: CC1=CCC(=C(C)C)CC1

Class: Prenol lipids

Disease: AD, PD

PCNDIDT0025

Terrestriamide

Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)C2=CC=C(C=C2)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDT0026

tert-Butanol

Canonical SMILES: CC(C)(C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDT0027

tert-Butyl 4-bromo-1H-indazole-1-carboxylate

Canonical SMILES: CC(C)(C)OC(=O)N1C2=C(C=N1)C(=CC=C2)Br

Class: Benzopyrazoles

Disease: AD

PCNDIDT0028

tert-Butylurea

Canonical SMILES: CC(C)(C)NC(=O)N

Class: Organic carbonic acids and derivatives

Disease: AD, PD

PCNDIDT0030

Tetracosane

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC

Class: Saturated hydrocarbons

Disease: AD, PD

PCNDIDT0031

Tetradecahydro-1-methylphenanthrene

Canonical SMILES: CC1CCCC2C1CCC3C2CCCC3

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDT0033

Tetrahydroalstonine

Canonical SMILES: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45

Class: Yohimbine alkaloids

Disease: AD, PD

PCNDIDT0034

Tetrahydrocorysamine

Canonical SMILES: CC1C2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDT0035

Tetrahydrocurcumin

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O

Class: Diarylheptanoids

Disease: AD

PCNDIDT0036

Tetrahydrodemethoxydiferuloylmethane

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O

Class: Diarylheptanoids

Disease: AD

PCNDIDT0038

Tetrahydropalmatrubine

Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDT0039

Tetramethyllead

Canonical SMILES: C[Pb](C)(C)C

Class: Organo-post-transition metal compounds

Disease: AD

PCNDIDT0040

Tetrandrine

Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC

Class:

Disease: AD, PD, Huntington disease, Myasthenia Gravis

PCNDIDT0041

Texasin

Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDT0042

Thalfoetidine

Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC

Class:

Disease: AD, PD

PCNDIDT0043

Thalifendine

Canonical SMILES: COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDT0045

Thalmine

Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC

Class:

Disease: AD, PD

PCNDIDT0046

Thalsimine

Canonical SMILES: CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5

Class: Tannins

Disease: AD

PCNDIDT0047

Theaflavine

Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

Class: Flavonoids

Disease: AD

PCNDIDT0048

Thebaine

Canonical SMILES: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC

Class: Morphinans

Disease: AD

PCNDIDT0049

Theobromine

Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C

Class: Imidazopyrimidines

Disease: AD, PD

PCNDIDT0050

Theobromine magnesium oleate

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)[O-].CN1C=NC2=C1C(=NC(=O)N2C)[O-].[Mg+2]

Class: Fatty Acyls

Disease: AD

PCNDIDT0051

Theophylline

Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2

Class: Imidazopyrimidines

Disease: AD

PCNDIDT0052

Thermopsoside

Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDT0054

Thioctic acid

Canonical SMILES: C1CSSC1CCCCC(=O)O

Class: Dithiolanes

Disease: AD

PCNDIDT0055

Thiosulfinate

Canonical SMILES: CC=CSS(=O)C=CC

Class: Thiosulfinic acid esters

Disease: AD

PCNDIDT0056

thonningianin A

Canonical SMILES: C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDT0057

thonningianin B

Canonical SMILES: C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O

Class: Tannins

Disease: AD

PCNDIDT0058

Threonine

Canonical SMILES: CC(C(C(=O)O)N)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDT0060

Thujopsadiene

Canonical SMILES: CC1=CCC2(CC=CC(C23C1C3)(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDT0061

Thujopsene

Canonical SMILES: CC1=CCC2(CCCC(C23C1C3)(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDT0062

Thymidine

Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O

Class: Pyrimidine nucleosides

Disease: AD

PCNDIDT0063

Thymol

Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDT0064

Thymol acetate

Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC(=O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDT0066

Thymoquinone

Canonical SMILES: CC1=CC(=O)C(=CC1=O)C(C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDT0067

Tiglic acid

Canonical SMILES: CC=C(C)C(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDT0068

Tigloylgomisin P

Canonical SMILES: CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC

Class: Tannins

Disease: AD, PD

PCNDIDT0069

Timosaponin A-III

Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDT0070

Tocopherols

Canonical SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDT0071

Tolazoline

Canonical SMILES: C1CN=C(N1)CC2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDT0073

Tomentolide A

Canonical SMILES: CC1C(OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2C1=O)(C)C)C5=CC=CC=C5)C

Class: Neoflavonoids

Disease: AD

PCNDIDT0074

Tomentolide B

Canonical SMILES: CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDT0076

Toosendanin

Canonical SMILES: CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O

Class: Prenol lipids

Disease: AD, PD, Huntington disease

PCNDIDT0077

Torachrysone

Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC

Class: Naphthalenes

Disease: AD

PCNDIDT0078

Torachrysone 8-glucoside

Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC

Class: Organooxygen compounds

Disease: AD

PCNDIDT0079

Toralactone

Canonical SMILES: CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC

Class: Naphthopyrans

Disease: AD

PCNDIDT0080

Trachelogenin

Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OC

Class: Furanoid lignans

Disease: AD

PCNDIDT0081

Tracheloside

Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC

Class: Lignan glycosides

Disease: AD

PCNDIDT0082

trans-1,2-Cyclopentanediol

Canonical SMILES: C1CC(C(C1)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDT0083

trans-10-Octadecenoic acid

Canonical SMILES: CCCCCCCC=CCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDT0084

trans-3-Methyl-2-pentene

Canonical SMILES: CCC(=CC)C

Class: Unsaturated hydrocarbons

Disease: AD

PCNDIDT0085

trans-Chalcone

Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDT0087

Tremetone

Canonical SMILES: CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDT0088

Tremulacin

Canonical SMILES: C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

Class: Organooxygen compounds

Disease: AD

PCNDIDT0090

Tricetin

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD

PCNDIDT0092

Tricin

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDT0094

Tridecanoic acid

Canonical SMILES: CCCCCCCCCCCCC(=O)O

Class: Fatty Acyls

Disease: AD

PCNDIDT0095

Triethyl orthoformate

Canonical SMILES: CCOC(OCC)OCC

Class: Organooxygen compounds

Disease: AD

PCNDIDT0096

Trifolirhizin

Canonical SMILES: C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6

Class: Isoflavonoids

Disease: AD

PCNDIDT0097

Trigonelline

Canonical SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]

Class:

Disease: AD

PCNDIDT0098

Trijuganone B

Canonical SMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C

Class: Prenol lipids

Disease: AD

PCNDIDT0099

Trilobine

Canonical SMILES: CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6

Class:

Disease: AD, PD

PCNDIDT0100

Trimethylamine

Canonical SMILES: CN(C)C

Class: Organonitrogen compounds

Disease: AD, PD

PCNDIDT0101

Trimethylhydroquinone

Canonical SMILES: CC1=CC(=C(C(=C1O)C)C)O

Class: Phenols

Disease: AD, PD

PCNDIDT0102

Trimethylphosphine oxide

Canonical SMILES: CP(=O)(C)C

Class: Organic phosphines and derivatives

Disease: AD

PCNDIDT0103

Triolein

Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

Class: Glycerolipids

Disease: AD

PCNDIDT0104

tri-O-methylnorbergenin

Canonical SMILES: COC1=C(C(=C2C3C(C(C(C(O3)CO)O)O)OC(=O)C2=C1)OC)OC

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDT0105

Triptinin A

Canonical SMILES: CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDT0106

Triptinin B

Canonical SMILES: CC1=C(CCC2(C1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDT0107

Triptolide

Canonical SMILES: CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C

Class: Oxepanes

Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis

PCNDIDT0108

Triptonoditerpenic acid

Canonical SMILES: CC1=C(CCC2(C1CCC3=C(C(=C(C=C32)OC)C(C)C)O)C)C(=O)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDT0109

Triptonoterpene

Canonical SMILES: CC(C)C1=C(C2=C(C=C1)C3(CCC(=O)C(C3CC2)(C)C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDT0110

Triptonoterpene methyl ether

Canonical SMILES: CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDT0111

Triptonoterpenol

Canonical SMILES: CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDT0112

Triptophenolide

Canonical SMILES: CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDT0113

Tristearin

Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

Class: Glycerolipids

Disease: AD

PCNDIDT0114

Tritriacontane-16,18-dione

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC

Class: Organooxygen compounds

Disease: AD

PCNDIDT0115

Trolox

Canonical SMILES: CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C

Class: Benzopyrans

Disease: AD

PCNDIDT0117

Troxerutin

Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDT0118

Tryptamine

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CCN

Class: Indoles and derivatives

Disease: AD, PD

PCNDIDT0119

Tryptophan

Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

Class: Indoles and derivatives

Disease: AD

PCNDIDT0121

Tuberostemonine

Canonical SMILES: CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

Class: Stemona alkaloids

Disease: AD

PCNDIDT0122

Tuberostemonone

Canonical SMILES: CCC1C2CCCCN(C2=O)C(CC(=O)C3C1OC(=O)C3C)C4CC(C(=O)O4)C

Class: Lactams

Disease: AD

PCNDIDT0123

Tuberostemospironine

Canonical SMILES: CC1C(C2(CCCCN3C2CCC3=O)OC1=O)O

Class: Stemona alkaloids

Disease: AD

PCNDIDT0125

Tubulosine

Canonical SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC

Class: Harmala alkaloids

Disease: AD

PCNDIDT0126

Turmeronol A

Canonical SMILES: CC1=C(C=C(C=C1)C(C)CC(=O)C=C(C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDT0127

Tussilagine

Canonical SMILES: CC1(CN2CCCC2C1C(=O)OC)O

Class: Pyrrolizidines

Disease: AD

PCNDIDT0128

Tylophorine

Canonical SMILES: COC1=C(C=C2C(=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)OC)OC)OC

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDT0129

Tylophorinidine

Canonical SMILES: COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)O)OC

Class: Phenanthrenes and derivatives

Disease: AD

PCNDIDT0130

Typhic acid

Canonical SMILES: CCC(C)OC(=O)C1=CC(CC2=C1C=CC=C2C(=CC(=O)O)O)C(=O)O

Class: Naphthalenes

Disease: AD

PCNDIDT0131

Tyramine

Canonical SMILES: C1=CC(=CC=C1CCN)O

Class: Benzene and substituted derivatives

Disease: AD, PD

PCNDIDU0001

Ubiquinol

Canonical SMILES: CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD

PCNDIDU0002

Umbelliferone

Canonical SMILES: C1=CC(=CC2=C1C=CC(=O)O2)O

Class: Coumarins and derivatives

Disease: AD, PD

PCNDIDU0003

Umbelliprenin

Canonical SMILES: CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDU0006

Unii-95N0gbb2SX

Canonical SMILES: CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDU0007

Uralene

Canonical SMILES: CC(=CCC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=CC(=C3O)O)OC)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDU0008

Uric Acid

Canonical SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O

Class: Imidazopyrimidines

Disease: AD

PCNDIDU0009

urolithin A

Canonical SMILES: C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O

Class: Coumarins and derivatives

Disease: AD

PCNDIDU0010

urolithin B

Canonical SMILES: C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O

Class: Coumarins and derivatives

Disease: AD

PCNDIDU0011

Ursolic Acid

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O

Class: Prenol lipids

Disease: AD, PD, Huntington disease, Meningitis

PCNDIDU0012

Urushiol

Canonical SMILES: CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O.CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)O.CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O.CC=CC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O.C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O

Class: Phenols

Disease: AD

PCNDIDU0013

Usnic acid

Canonical SMILES: CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDU0014

Uvaol

Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO

Class: Prenol lipids

Disease: AD, PD

PCNDIDV0001

Valerenic acid

Canonical SMILES: CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O

Class: Prenol lipids

Disease: AD

PCNDIDV0003

Valerophenone

Canonical SMILES: CCCCC(=O)C1=CC=CC=C1

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDV0005

Vanillic Acid

Canonical SMILES: COC1=C(C=CC(=C1)C(=O)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDV0006

Vanillin

Canonical SMILES: COC1=C(C=CC(=C1)C=O)O

Class: Phenols

Disease: AD, PD, Meningitis

PCNDIDV0007

Vanillosmin

Canonical SMILES: CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C

Class: Prenol lipids

Disease: AD

PCNDIDV0009

Vanillyl beta-D-glucopyranoside

Canonical SMILES: COC1=C(C=CC(=C1)COC2C(C(C(C(O2)CO)O)O)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDV0010

Vasicinol

Canonical SMILES: C1CN2CC3=C(C=CC(=C3)O)N=C2C1O

Class: Diazanaphthalenes

Disease: AD

PCNDIDV0011

Vatamidine

Canonical SMILES: CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Class: Indoles and derivatives

Disease: AD

PCNDIDV0012

Vatamine

Class: Indoles and derivatives

Disease: AD

PCNDIDV0013

Vatine

Canonical SMILES: CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C7=C8C(=CC=C7)C9(CCN(C9N8)C)C1=C2C(=CC=C1)C1(CCN(C1N2)C)C12CCN(C1NC1=C(C=CC=C21)C12CCN(C1NC1=CC=CC=C21)C)C

Class: Indoles and derivatives

Disease: AD

PCNDIDV0014

Velleral

Canonical SMILES: CC1C=C(C(=CC2C1CC(C2)(C)C)C=O)C=O

Class: Organic oxides

Disease: AD

PCNDIDV0015

Venoterpine

Canonical SMILES: CC1C(CC2=C1C=NC=C2)O

Class: Pyridines and derivatives

Disease: AD

PCNDIDV0020

Veratramine

Canonical SMILES: CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O

Class: Fluorenes

Disease: AD

PCNDIDV0021

Verbenalin

Canonical SMILES: CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O

Class: Prenol lipids

Disease: AD

PCNDIDV0022

Vestitone

Canonical SMILES: COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O

Class: Isoflavonoids

Disease: AD

PCNDIDV0023

Vicenin-2

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDV0024

Vincamine

Canonical SMILES: CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O

Class: Eburnan-type alkaloids

Disease: AD

PCNDIDV0025

Vincetoxicoside B

Canonical SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDV0026

Vincristine

Canonical SMILES: CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O

Class: Vinca alkaloids

Disease: AD

PCNDIDV0027

Vinyl caffeate

Canonical SMILES: C=COC(=O)C=CC1=CC(=C(C=C1)O)O

Class: Cinnamic acids and derivatives

Disease: AD

PCNDIDV0028

Violanone

Canonical SMILES: COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)O

Class: Isoflavonoids

Disease: AD

PCNDIDV0029

Viquidil

Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(=O)CCC3CCNCC3C=C

Class: Quinolines and derivatives

Disease: AD, PD

PCNDIDV0030

Viridiflorene

Canonical SMILES: CC1CCC2=C(CCC3C(C12)C3(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDV0031

Virolin

Canonical SMILES: CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)OC)OC)O)OC

Class:

Disease: AD

PCNDIDV0032

Viscidulin I

Canonical SMILES: C1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDV0033

Viscidulin II

Canonical SMILES: COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=C(C=CC=C3O)O)OC

Class: Flavonoids

Disease: AD

PCNDIDV0035

Vitamin E calcium succinate

Canonical SMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.C(CC(=O)[O-])C(=O)[O-].[Ca+2]

Class: Prenol lipids

Disease: AD

PCNDIDV0036

Vitetrifolin E

Canonical SMILES: CC1C(C(C2=C(C1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDV0037

Vitetrifolin G

Canonical SMILES: CC1C(C=C2C(=CCCC2(C)C)C1(C)CCC(C)(C=C)O)O

Class: Organooxygen compounds

Disease: AD

PCNDIDV0038

Vitexin

Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDV0039

vitrofolal C

Canonical SMILES: COC1=C(C=C2C(=C1)C(C3=C(C=C4C=CC(=C(C4=C23)OC)O)C=O)O)OC

Class: Fluorenes

Disease: AD

PCNDIDV0040

Voacangine

Canonical SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC

Class: Ibogan-type alkaloids

Disease: AD

PCNDIDV0041

Voacristine

Canonical SMILES: CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O

Class: Ibogan-type alkaloids

Disease: AD

PCNDIDV0043

Vomicine

Canonical SMILES: CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1

Class: Indoles and derivatives

Disease: AD

PCNDIDV0044

Vulgarin

Canonical SMILES: CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDV0045

Vulgarole

Canonical SMILES: CC(=O)OC1C(C2CCC1(C2(C)C)C)O

Class: Prenol lipids

Disease: AD

PCNDIDV0046

Vulgaxanthin I

Canonical SMILES: C1C(NC(=CC1=CC=NC(CCC(=O)N)C(=O)O)C(=O)O)C(=O)O

Class: Carboxylic acids and derivatives

Disease: AD

PCNDIDW0001

Wallichilide

Canonical SMILES: CCCCC(=O)C12CCC(C=C1C(=O)OC)C3C2C4=C(CC3)C(=CCCC)OC4=O

Class: Keto acids and derivatives

Disease: AD

PCNDIDW0002

Wallichinine

Canonical SMILES: CC(=CC1=CC(=C(C=C1)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC

Class: Prenol lipids

Disease: AD

PCNDIDW0003

Wanepimedoside A

Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)C)O)O)O)O)O

Class: Flavonoids

Disease: AD, PD

PCNDIDW0004

Wedelolactone

Canonical SMILES: COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O

Class: Isoflavonoids

Disease: AD, PD

PCNDIDW0005

Widdrol

Canonical SMILES: CC1(CCCC2(C1=CCC(CC2)(C)O)C)C

Class: Organooxygen compounds

Disease: AD

PCNDIDW0007

Wighteone

Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C

Class: Isoflavonoids

Disease: AD

PCNDIDW0008

Wikstromol

Canonical SMILES: COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O

Class: Furanoid lignans

Disease: AD

PCNDIDW0009

Wilfordic acid

Canonical SMILES: CC(CCC1=C(C=CC=N1)C(=O)O)C(=O)O

Class: Pyridines and derivatives

Disease: AD

PCNDIDW0010

Withaferin A

Canonical SMILES: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO

Class: Steroids and steroid derivatives

Disease: AD, PD, Meningitis

PCNDIDW0011

Withanolide D

Canonical SMILES: CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C

Class: Steroids and steroid derivatives

Disease: AD

PCNDIDW0013

Wogonin

Canonical SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O

Class: Flavonoids

Disease: AD, PD, Meningitis

PCNDIDW0014

Worenine

Canonical SMILES: CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4

Class: Protoberberine alkaloids and derivatives

Disease: AD

PCNDIDW0015

Wyerone

Canonical SMILES: CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)OC

Class: Fatty Acyls

Disease: AD

PCNDIDX0001

Xambioona

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C5=C(C=C4)OC(C=C5)(C)C)C

Class: Flavonoids

Disease: AD

PCNDIDX0002

Xanthene-9-carboxylic acid

Canonical SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O

Class: Benzopyrans

Disease: AD

PCNDIDX0003

Xanthogalenol

Canonical SMILES: CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)OC)C

Class: Linear 1,3-diarylpropanoids

Disease: AD

PCNDIDX0004

Xanthohumol

Canonical SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C

Class: Linear 1,3-diarylpropanoids

Disease: AD, PD, Meningitis

PCNDIDX0005

Xanthomicrol

Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC

Class: Flavonoids

Disease: AD

PCNDIDX0006

Xanthoplanine

Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C

Class: Aporphines

Disease: AD

PCNDIDX0007

Xanthorrhizol

Canonical SMILES: CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDX0008

Xanthosine

Canonical SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

Class: Purine nucleosides

Disease: AD

PCNDIDX0010

Xanthoxyletin

Canonical SMILES: CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C

Class: Coumarins and derivatives

Disease: AD

PCNDIDX0011

Xanthoxylin

Canonical SMILES: CC(=O)C1=C(C=C(C=C1OC)OC)O

Class: Organooxygen compounds

Disease: AD, PD

PCNDIDX0012

Xuelianlactone

Canonical SMILES: CC1C2C(CC(=C)C3CCC(=C)C3C2OC1=O)O

Class: Prenol lipids

Disease: AD, PD

PCNDIDX0013

Xyloidone

Canonical SMILES: CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C

Class: Naphthopyrans

Disease: AD, PD

PCNDIDY0001

Yakuchinone-A

Canonical SMILES: COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O

Class: Diarylheptanoids

Disease: AD

PCNDIDY0002

Yangambin

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC

Class: Furanoid lignans

Disease: AD

PCNDIDY0003

Yangonin

Canonical SMILES: COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC

Class: Kavalactones

Disease: AD

PCNDIDY0004

Yatein

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4

Class: Furanoid lignans

Disease: AD

PCNDIDY0005

Yinyanghuo A

Canonical SMILES: CC(=C)C(CC1=CC(=CC2=C1OC(C=C2)(C)C)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O

Class: Flavonoids

Disease: AD

PCNDIDY0006

Yinyanghuo B

Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)CC(C(=C)C)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDY0007

Yinyanghuo C

Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)C

Class: Flavonoids

Disease: AD, PD

PCNDIDY0008

Yinyanghuo D

Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)C

Class: Flavonoids

Disease: AD

PCNDIDY0009

Yinyanghuo E

Canonical SMILES: CC1(C=CC2=C(O1)C(=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C

Class: Flavonoids

Disease: AD, PD

PCNDIDY0010

Yohimbine

Canonical SMILES: COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O

Class: Yohimbine alkaloids

Disease: AD, PD

PCNDIDY0011

Yomogi alcohol

Canonical SMILES: CC(C)(C=C)C=CC(C)(C)O

Class: Organooxygen compounds

Disease: AD

PCNDIDY0012

Yuanhuacine

Canonical SMILES: CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

Class: Prenol lipids

Disease: AD

PCNDIDY0013

Yuanhunine

Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD

PCNDIDZ0001

Z,Z-10,12-Hexadecadien-1-ol acetate

Canonical SMILES: CCCC=CC=CCCCCCCCCCOC(=O)C

Class: Fatty Acyls

Disease: AD, Huntington disease

PCNDIDZ0002

Z-8-Hexadecen-1-ol acetate

Canonical SMILES: CCCCCCCC=CCCCCCCCOC(=O)C

Class: Fatty Acyls

Disease: AD

PCNDIDZ0003

Zearalenone

Canonical SMILES: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1

Class: Macrolides and analogues

Disease: AD

PCNDIDZ0004

Zerumbone

Canonical SMILES: CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C

Class: Prenol lipids

Disease: AD, PD, Meningitis

PCNDIDZ0005

Zeylenol

Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O

Class: Benzene and substituted derivatives

Disease: AD

PCNDIDZ0007

Zingerone

Canonical SMILES: CC(=O)CCC1=CC(=C(C=C1)O)OC

Class: Phenols

Disease: AD, PD, Meningitis

PCNDIDZ0008

Zingiberene

Canonical SMILES: CC1=CCC(C=C1)C(C)CCC=C(C)C

Class: Prenol lipids

Disease: AD, PD

PCNDIDZ0009

Zingiberenol

Canonical SMILES: CC(CCC=C(C)C)C1CCC(C=C1)(C)O

Class: Prenol lipids

Disease: AD

PCNDIDZ0010

Zizanene

Canonical SMILES: CC1=CC2C(CC1)C(=CCC2C(C)C)C

Class: Prenol lipids

Disease: AD

PCNDIDZ0011

Zizyphusine

Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)O)C

Class: Aporphines

Disease: AD, PD