Phytochemical Database for Neurological Disease

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Total number of hits: 1079

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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

PCNDIDOT0003

(-)-alpha-Terpineol

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

Class: Prenol lipids

Disease: PD

PCNDIDOT0004

(-)-Apoglaziovine

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

Class: Aporphines

Disease: Epilepsy

PCNDIDOT0005

(-)-Armepavine

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

Class: Isoquinolines and derivatives

Disease: PD

PCNDIDOT0006

(-)-Berbine

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

Class: Protoberberine alkaloids and derivatives

Disease: AD, PD, Epilepsy

PCNDIDOT0007

(-)-beta-Pinene

Canonical SMILES: CC1(C2CCC(=C)C1C2)C

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0011

(-)-Dicentrine

Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3

Class: Aporphines

Disease: PD

PCNDIDOT0012

(-)-Dihydrocarveol

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0021

(-)-Limonene

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0026

(-)-Pinene

Canonical SMILES: CC1=C2CC(C2(C)C)CC1

Class: Prenol lipids

Disease: PD, Epilepsy

PCNDIDOT0027

(-)-Pisatin

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

Class: Isoflavonoids

Disease: AD

PCNDIDOT0028

(-)-Pseudoephedrine

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

Class: Benzene and substituted derivatives

Disease: PD

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

PCNDIDOT0031

(-)-Valeranone

Canonical SMILES: CC(C)C1CCC2(CCCC(=O)C2(C1)C)C

Class: Prenol lipids

Disease: Epilepsy

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

PCNDIDOT0035

(+)-alpha-Phellandrene

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0038

(+)-Atractylenolide

Canonical SMILES: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C

Class: Naphthofurans

Disease: PD

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

PCNDIDOT0042

(+)-Catechin Hydrate

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

Class: Flavonoids

Disease: PD, 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

PCNDIDOT0050

(+)-Linalyl acetate

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0054

(+)-Nicotine

Canonical SMILES: CN1CCCC1C2=CN=CC=C2

Class: Pyridines and derivatives

Disease: PD

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

PCNDIDOT0059

(+)-Syringaresinol

Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC

Class: Furanoid lignans

Disease: PD

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

PCNDIDOT0071

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

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

Class: Steroids and steroid derivatives

Disease: PD

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

PCNDIDOT0075

(13S)-16-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-17-ol

Canonical SMILES: COC1=C(C=C2CCN3CC4=C(CC3C2=C1)C=CC5=C4OCO5)O

Class: Protoberberine alkaloids and derivatives

Disease: Epilepsy

PCNDIDOT0076

(17R)-1-Acetyl-19,20-didehydro-17,18-epoxycuran-17-ol

Canonical SMILES: CC(=O)N1C2C3C4CC5C2(CCN5CC4=CCOC3O)C6=CC=CC=C61

Class: Strychnos alkaloids

Disease: Epilepsy

PCNDIDOT0077

(18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene

Canonical SMILES: CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C

Class: Tannins

Disease: PD

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

PCNDIDOT0082

(1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione

Canonical SMILES: CC1COC2C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0100

(1S)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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: PD

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

PCNDIDOT0105

(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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

Class: Steroids and steroid derivatives

Disease: PD

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

PCNDIDOT0107

(1S,4As,10aR)-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: PD

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

PCNDIDOT0115

(2R)-2-[(Z)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

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: PD

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

PCNDIDOT0117

(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

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: PD

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

PCNDIDOT0119

(2R)-flavanone

Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

Class: Flavonoids

Disease: PD

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

PCNDIDOT0123

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride

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.[Cl-]

Class: Flavonoids

Disease: PD

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

PCNDIDOT0129

(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate

Canonical SMILES: C[N+]1(CC(CC1C(=O)[O-])O)C

Class: Carboxylic acids and derivatives

Disease: PD

PCNDIDOT0130

(2R,5R)-2-[[(1R,2R,4R,5R,6S,10R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Canonical SMILES: C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O

Class: Organooxygen compounds

Disease: PD

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

PCNDIDOT0134

(2S)-4-[(E)-2-(2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

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: PD

PCNDIDOT0135

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

Canonical SMILES: CC(C=C)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0136

(2S)-Flavanone

Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

Class: Flavonoids

Disease: PD

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

PCNDIDOT0138

(2S,13S,15S,16R,17R,20R,21R)-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: PD

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

PCNDIDOT0149

(2S,4AR,6aR,7R,10R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4a,5,6,6a,7,10,10a,10b-octahydro-1H-10,7-(epoxymethano)benzo[f]isochromene-4,12(2H)-dione

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

Class: Naphthopyrans

Disease: PD, 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

PCNDIDOT0152

(2Z,6E)-Farnesol

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0164

(3S)-3-hydroxy-D-aspartic acid

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

Class: Carboxylic acids and derivatives

Disease: 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

PCNDIDOT0176

(4R,5R)-(-)-4,5-Bis(diphenylphosphinomethyl)-2,2-dimethyl-1,3-dioxolane

Canonical SMILES: CC1(OC(C(O1)CP(C2=CC=CC=C2)C3=CC=CC=C3)CP(C4=CC=CC=C4)C5=CC=CC=C5)C

Class: Organooxygen compounds

Disease: 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

PCNDIDOT0179

(5E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

Canonical SMILES: CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0192

(6E,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: PD

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

PCNDIDOT0199

(7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

Canonical SMILES: CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C

Class: Prenol lipids

Disease: PD

PCNDIDOT0200

(7S)-4a,5,7-trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl D-glucopyranoside

Canonical SMILES: CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0205

(E)-3-(4-Hydroxyphenyl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

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: PD

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

PCNDIDOT0213

(e,e)-1-Ethyl octadeca-3,13-dienoate

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

Class: Fatty Acyls

Disease: Huntington disease

PCNDIDOT0214

(E,Z)-farnesol

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0226

(R)-alpha-Isopropenylbenzenemethanol

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

Class: Benzene and substituted derivatives

Disease: PD, Epilepsy

PCNDIDOT0227

(R)-butane-1,3-diol

Canonical SMILES: CC(CCO)O

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0228

(R)-Canadine

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

Class: Protoberberine alkaloids and derivatives

Disease: PD, Epilepsy

PCNDIDOT0229

(R)-Coclaurine

Canonical SMILES: COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

Class: Isoquinolines and derivatives

Disease: PD

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

PCNDIDOT0232

(R)-Linalyl acetate

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

Class: Prenol lipids

Disease: PD

PCNDIDOT0233

(r)-Mandelic acid

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

Class: Benzene and substituted derivatives

Disease: AD, Epilepsy

PCNDIDOT0234

(R)-mandelonitrile

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

Class: Benzene and substituted derivatives

Disease: PD

PCNDIDOT0235

(R)-Marmin

Canonical SMILES: CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O

Class: Coumarins and derivatives

Disease: PD, 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

PCNDIDOT0239

(R)-Reticuline

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

Class: Isoquinolines and derivatives

Disease: PD

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

PCNDIDOT0257

(S)-Laudanine

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

Class: Isoquinolines and derivatives

Disease: PD

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

PCNDIDOT0267

(Z)-5-[(1R,3S)-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: PD

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

PCNDIDOT0270

(Z)-caryophyllene

Canonical SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C

Class: Prenol lipids

Disease: PD

PCNDIDOT0271

(Z)-Ethyl cinnamate

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

Class: Cinnamic acids and derivatives

Disease: PD

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

PCNDIDOT0275

(Z)-methyl 4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydro-2H-pyran-5-carboxylate

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: PD

PCNDIDOT0276

(Z)-Methyl cinnamate

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

Class: Cinnamic acids and derivatives

Disease: PD

PCNDIDOT0277

(Z)-resveratrol

Canonical SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

Class: Stilbenes

Disease: PD

PCNDIDOT0278

(Z,2R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

Canonical SMILES: CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O

Class:

Disease: PD, Epilepsy

PCNDIDOT0279

(Z,Z)-alpha-Farnesene

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0282

[(1S,2R,4R,5R,8R,10S,11S,12R,14R,15R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

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: PD

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

PCNDIDOT0284

[(1S,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

Canonical SMILES: CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3

Class: Tropane alkaloids

Disease: PD

PCNDIDOT0285

[(1S,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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: PD

PCNDIDOT0286

[(2R,3R,4R,5R,6R,7S,8S,9R,10S,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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: PD

PCNDIDOT0287

[(2R,3R,4R,5R,6S,8R,10S,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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: PD

PCNDIDOT0288

[(2R,4S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate

Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

Class: Hydroxy acids and derivatives

Disease: PD

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

PCNDIDOT0293

[(3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

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: PD

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

PCNDIDOT0296

[(4S,7S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate

Canonical SMILES: CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O

Class: Organooxygen compounds

Disease: PD

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

PCNDIDOT0299

[(8R,9S)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

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

Class: Coumarins and derivatives

Disease: PD

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

PCNDIDOT0302

[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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: PD

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

PCNDIDOT0308

1-(2-Hydroxy-3-methoxyphenyl)ethanone

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

Class: Organooxygen compounds

Disease: Huntington disease

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

PCNDIDOT0323

1,2,4-Benzenetriol

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

Class: Phenols

Disease: Meningitis, Myasthenia Gravis

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

PCNDIDOT0344

1,4-Diaminobutane

Canonical SMILES: C(CCN)CN

Class: Organonitrogen compounds

Disease: Meningitis, Myasthenia Gravis

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

PCNDIDOT0369

1-[(Z)-3-(3,4,5-Trimethoxyphenyl)propenoyl]-5,6-dihydro-2(1H)-pyridone

Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O

Class: Cinnamic acids and derivatives

Disease: PD

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

PCNDIDOT0386

11-Hydroxyrankinidine

Canonical SMILES: CC=C1CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC

Class: Gelsemium alkaloids

Disease: Epilepsy

PCNDIDOT0387

11-Phenoxyundecanoic acid

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

Class: Phenol ethers

Disease: PD, 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

PCNDIDOT0390

12,15-Dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one

Canonical SMILES: CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O

Class: Macrolides and analogues

Disease: Encephalitits, Meningitis

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

PCNDIDOT0438

1-Octacosanol

Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Class: Fatty Acyls

Disease: PD, Epilepsy

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

PCNDIDOT0484

2,3,4,6-Tetramethylphenol

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

Class: Phenols

Disease: PD, 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

PCNDIDOT0494

2,3-Butanedione

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

Class: Organooxygen compounds

Disease: 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

PCNDIDOT0512

2,4-Decadienal

Canonical SMILES: CCCCCC=CC=CC=O

Class: Organooxygen compounds

Disease: Meningitis

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

PCNDIDOT0532

2',5-Digalloylhamamelofuranose

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: PD

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

PCNDIDOT0538

2',6,6',8-Tetrabromo-3,3',4',5,5',7-hexahydroxyflavone

Canonical SMILES: C12=C(C(=C(C(=C1OC(=C(C2=O)O)C3=C(C(=C(C(=C3Br)O)O)O)Br)Br)O)Br)O

Class: Flavonoids

Disease: Huntington disease

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

PCNDIDOT0551

2,6-Dimethylhydroquinone

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

Class: Phenols

Disease: 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

PCNDIDOT0564

2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone

Canonical SMILES: CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O

Class: Organooxygen compounds

Disease: PD

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

PCNDIDOT0566

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline

Canonical SMILES: CN1C(CCC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4

Class: Quinolines and derivatives

Disease: 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

PCNDIDOT0569

20-Glucoginsenoside RF

Canonical SMILES: CC1CC(C2C1(C3CC(C4C(C(CCC4(C3CC2O)C)O)(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O

Class: Prenol lipids

Disease: Huntington disease

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

PCNDIDOT0584

2-Diethylaminoethanol

Canonical SMILES: CCN(CC)CCO

Class: Organonitrogen compounds

Disease: Huntington disease

PCNDIDOT0585

2-Ethoxy-1-propanol

Canonical SMILES: CCOC(C)CO

Class: Organooxygen compounds

Disease: AD, Epilepsy

PCNDIDOT0586

2-Ethyl-3,5-dimethylpyrazine

Canonical SMILES: CCC1=NC=C(N=C1C)C

Class: Diazines

Disease: PD, Epilepsy

PCNDIDOT0587

2-Ethyl-6-methylphenol

Canonical SMILES: CCC1=CC=CC(=C1O)C

Class: Phenols

Disease: PD, 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

PCNDIDOT0593

2H-Pyran-2-one, 6-[2-(acetyloxy)-4-phenyl-3-butenyl]-5,6-dihydro-

Canonical SMILES: CC(=O)OC(CC1CC=CC(=O)O1)C=CC2=CC=CC=C2

Class: Benzene and substituted derivatives

Disease: 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

PCNDIDOT0640

2-Methyl-4-phenylpentane

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

Class: Benzene and substituted derivatives

Disease: PD, 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

PCNDIDOT0660

2-phenyl-1H-isoquinoline

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

Class:

Disease: 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

PCNDIDOT0663

2-Phenylethanol

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

Class: Benzene and substituted derivatives

Disease: 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

PCNDIDOT0689

3,3',4',5,5',7-Hexahydroxyflavylium

Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O

Class: Flavonoids

Disease: PD, 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

PCNDIDOT0692

3,3',5-Trimethoxybibenzyl

Canonical SMILES: COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC

Class: Stilbenes

Disease: PD, 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

PCNDIDOT0731

3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan

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

Class: Prenol lipids

Disease: PD

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

PCNDIDOT0748

3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

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(CO5)O)O)O)O)O

Class: Flavonoids

Disease: 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

PCNDIDOT0751

3-Acetylnerbowdine

Canonical SMILES: CC(=O)OC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C(C1)O

Class: Amaryllidaceae alkaloids

Disease: 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

PCNDIDOT0764

3-Flavanol, trans-(+)-

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

Class: Flavonoids

Disease: Meningitis

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

PCNDIDOT0781

3'-Methoxyglabradin

Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C

Class: Isoflavonoids

Disease: PD

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

PCNDIDOT0829

4-Allylphenol

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

Class: Phenols

Disease: PD, Epilepsy

PCNDIDOT0830

4-Allyltoluene

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

Class: Benzene and substituted derivatives

Disease: 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

PCNDIDOT0832

4-Aminobiphenyl

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

Class: Benzene and substituted derivatives

Disease: PD, 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

PCNDIDOT0838

4-Ethyl-1,2-dimethylbenzene

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

Class: Benzene and substituted derivatives

Disease: PD, 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

PCNDIDOT0845

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R)-

Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

Class: Flavonoids

Disease: PD

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

PCNDIDOT0855

4-Hydroxy-3-methoxycinnamaldehyde

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

Class: Phenols

Disease: PD

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

PCNDIDOT0868

4-Isopropylbenzaldehyde

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

Class: Prenol lipids

Disease: 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

PCNDIDOT0870

4-Isopropylbenzyl alcohol

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

Class: Prenol lipids

Disease: 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

PCNDIDOT0873

4-Methoxybenzaldehyde

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

Class: Benzene and substituted derivatives

Disease: 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

PCNDIDOT0883

4-Methylphenetole

Canonical SMILES: CCOC1=CC=C(C=C1)C

Class: Phenol ethers

Disease: PD, 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

PCNDIDOT0887

4-sec-Butylphenol

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

Class: Benzene and substituted derivatives

Disease: PD, 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

PCNDIDOT0958

5-Hydroxyindole

Canonical SMILES: C1=CC2=C(C=CN2)C=C1O

Class: Indoles and derivatives

Disease: PD, Epilepsy

PCNDIDOT0959

5-hydroxy-L-tryptophan

Canonical SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

Class: Indoles and derivatives

Disease: PD

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

PCNDIDOT0964

5-Methoxy-2-[(3r)-7-methoxy-3,4-dihydro-2h-chromen-3-yl]phenol

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

Class: Isoflavonoids

Disease: PD

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

PCNDIDOT0984

6a,7,8,10a-Tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo(b,d)pyran-9-methanol

Canonical SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)CO)O

Class: Benzopyrans

Disease: Epilepsy

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

PCNDIDOT1014

7-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-3',5-dihydroxy-4'-methoxyflavanone

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: 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

PCNDIDOT1021

7-hydroxy-3-(4-hydroxyphenyl)-8-((3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one

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: PD

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