Showing results for Parkinson disease
Total number of hits: 1188
Click on results for more details:
PCNDIDOT0003
(-)-alpha-Terpineol
Canonical SMILES: CC1=CCC(CC1)C(C)(C)O
Class: Prenol lipids
Disease: PD
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
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
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
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
PCNDIDOT0021
(-)-Limonene
Canonical SMILES: CC1=CCC(CC1)C(=C)C
Class: Prenol lipids
Disease: PD
PCNDIDOT0024
(-)-Norephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)N
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0026
(-)-Pinene
Canonical SMILES: CC1=C2CC(C2(C)C)CC1
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDOT0028
(-)-Pseudoephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)NC
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDOT0032
(-)-Vestitol
Canonical SMILES: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O
Class: Isoflavonoids
Disease: AD, PD, Epilepsy
PCNDIDOT0035
(+)-alpha-Phellandrene
Canonical SMILES: CC1=CCC(C=C1)C(C)C
Class: Prenol lipids
Disease: PD
PCNDIDOT0038
(+)-Atractylenolide
Canonical SMILES: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
Class: Naphthofurans
Disease: PD
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
PCNDIDOT0045
(+)-Dihydrocarveol
Canonical SMILES: CC1CCC(CC1O)C(=C)C
Class: Prenol lipids
Disease: AD, PD, 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
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
PCNDIDOT0056
(+)-Pronuciferine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC
Class: Proaporphines
Disease: AD, PD, 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
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
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
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
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
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
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
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
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
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
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
PCNDIDOT0119
(2R)-flavanone
Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
Class: Flavonoids
Disease: PD
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
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
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
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
PCNDIDOT0136
(2S)-Flavanone
Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
Class: Flavonoids
Disease: PD
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
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
PCNDIDOT0152
(2Z,6E)-Farnesol
Canonical SMILES: CC(=CCCC(=CCCC(=CCO)C)C)C
Class: Prenol lipids
Disease: PD
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
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
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
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
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
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
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
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
PCNDIDOT0214
(E,Z)-farnesol
Canonical SMILES: CC(=CCCC(=CCCC(=CCO)C)C)C
Class: Prenol lipids
Disease: PD
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
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
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
PCNDIDOT0232
(R)-Linalyl acetate
Canonical SMILES: CC(=CCCC(C)(C=C)OC(=O)C)C
Class: Prenol lipids
Disease: PD
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
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
PCNDIDOT0239
(R)-Reticuline
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC
Class: Isoquinolines and derivatives
Disease: PD
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
PCNDIDOT0316
1,1,6-Trimethyltetralin
Canonical SMILES: CC1=CC2=C(C=C1)C(CCC2)(C)C
Class: Tetralins
Disease: AD, PD, 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
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
PCNDIDOT0326
1,2-Dihydrotanshinquinone
Canonical SMILES: CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C
Class: Prenol lipids
Disease: AD, PD, 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
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
PCNDIDOT0348
1,5,5,6-Tetramethyl-1,3-cyclohexadiene
Canonical SMILES: CC1C(=CC=CC1(C)C)C
Class: Unsaturated hydrocarbons
Disease: AD, PD, 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
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
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
PCNDIDOT0387
11-Phenoxyundecanoic acid
Canonical SMILES: C1=CC=C(C=C1)OCCCCCCCCCCC(=O)O
Class: Phenol ethers
Disease: PD, 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
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
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
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
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
PCNDIDOT0426
1-Methoxyindole-3-carbaldehyde
Canonical SMILES: CON1C=C(C2=CC=CC=C21)C=O
Class: Indoles and derivatives
Disease: AD, PD, Epilepsy
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
PCNDIDOT0443
1-Vinylcyclohexanol
Canonical SMILES: C=CC1(CCCCC1)O
Class: Organooxygen compounds
Disease: AD, PD, 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
PCNDIDOT0456
2-(2-Methoxyphenoxy)phenol
Canonical SMILES: COC1=CC=CC=C1OC2=CC=CC=C2O
Class: Benzene and substituted derivatives
Disease: AD, PD, 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
PCNDIDOT0466
2-(4-Hydroxyphenyl)ethanol
Canonical SMILES: C1=CC(=CC=C1CCO)O
Class: Phenols
Disease: AD, PD, 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
PCNDIDOT0477
2,2-Dimethylbutane
Canonical SMILES: CCC(C)(C)C
Class: Saturated hydrocarbons
Disease: AD, PD, Epilepsy
PCNDIDOT0480
2,2-Dimethylpentane
Canonical SMILES: CCCC(C)(C)C
Class: Saturated hydrocarbons
Disease: AD, PD, Epilepsy
PCNDIDOT0484
2,3,4,6-Tetramethylphenol
Canonical SMILES: CC1=CC(=C(C(=C1C)C)O)C
Class: Phenols
Disease: PD, 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
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
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
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
PCNDIDOT0507
2,4,5-Trimethoxybenzaldehyde
Canonical SMILES: COC1=CC(=C(C=C1C=O)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, 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
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
PCNDIDOT0515
2',4'-Dihydroxyacetophenone
Canonical SMILES: CC(=O)C1=C(C=C(C=C1)O)O
Class: Organooxygen compounds
Disease: AD, PD, 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
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
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
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
PCNDIDOT0548
2,6-Dimethoxyphenol
Canonical SMILES: COC1=C(C(=CC=C1)OC)O
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0550
2,6-Dimethylcyclohexanol
Canonical SMILES: CC1CCCC(C1O)C
Class: Organooxygen compounds
Disease: AD, PD, 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
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
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
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
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
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
PCNDIDOT0573
2-Amino-N-methylbenzamide
Canonical SMILES: CNC(=O)C1=CC=CC=C1N
Class: Benzene and substituted derivatives
Disease: AD, PD, 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
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
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
PCNDIDOT0594
2-Hydroxy-1,4-naphthoquinone
Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
Class: Naphthalenes
Disease: AD, PD, 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
PCNDIDOT0601
2-Hydroxy-6-methoxybenzoic acid
Canonical SMILES: COC1=CC=CC(=C1C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD, 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
PCNDIDOT0611
2-Hydroxyphenethyl alcohol
Canonical SMILES: C1=CC=C(C(=C1)CCO)O
Class: Phenols
Disease: AD, PD, 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
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
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
PCNDIDOT0632
2-Methyl-1-naphthol
Canonical SMILES: CC1=C(C2=CC=CC=C2C=C1)O
Class: Naphthalenes
Disease: AD, PD, Epilepsy
PCNDIDOT0640
2-Methyl-4-phenylpentane
Canonical SMILES: CC(C)CC(C)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDOT0648
2-Methyl-N-phenylmaleimide
Canonical SMILES: CC1=CC(=O)N(C1=O)C2=CC=CC=C2
Class: Pyrrolines
Disease: AD, PD, 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
PCNDIDOT0659
2-Pentanoylbenzoic acid
Canonical SMILES: CCCCC(=O)C1=CC=CC=C1C(=O)O
Class: Organooxygen compounds
Disease: AD, PD, Epilepsy
PCNDIDOT0661
2-Phenyl-2-butenal
Canonical SMILES: CC=C(C=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0671
2-tert-Butyl-4-methoxyphenol
Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)OC)O
Class: Phenols
Disease: AD, PD, 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
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
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
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
PCNDIDOT0692
3,3',5-Trimethoxybibenzyl
Canonical SMILES: COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC
Class: Stilbenes
Disease: PD, Epilepsy
PCNDIDOT0697
3,3-Dimethylbutylamine
Canonical SMILES: CC(C)(C)CCN
Class: Organonitrogen compounds
Disease: AD, PD, Epilepsy
PCNDIDOT0705
3,4,5-Trimethoxybenzaldehyde
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0707
3,4,5-Trimethoxytoluene
Canonical SMILES: CC1=CC(=C(C(=C1)OC)OC)OC
Class: Phenol ethers
Disease: AD, PD, Epilepsy
PCNDIDOT0711
3,4-Dihydrocoumarin
Canonical SMILES: C1CC(=O)OC2=CC=CC=C21
Class: 3,4-dihydrocoumarins
Disease: AD, PD, Epilepsy
PCNDIDOT0713
3,4-Dihydroxybenzaldehyde
Canonical SMILES: C1=CC(=C(C=C1C=O)O)O
Class: Organooxygen compounds
Disease: AD, PD, 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
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
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
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
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
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
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
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
PCNDIDOT0758
3-Ethoxy-4-methoxyphenol
Canonical SMILES: CCOC1=C(C=CC(=C1)O)OC
Class: Phenols
Disease: AD, PD, 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
PCNDIDOT0772
3-Hydroxycinnamic acid
Canonical SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD, 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
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
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
PCNDIDOT0792
3-Methylcoumarin
Canonical SMILES: CC1=CC2=CC=CC=C2OC1=O
Class: Coumarins and derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0804
3-Phenyldecane
Canonical SMILES: CCCCCCCC(CC)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD, 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
PCNDIDOT0821
4,7-Dimethyltetral-1-one
Canonical SMILES: CC1CCC(=O)C2=C1C=CC(=C2)C
Class: Tetralins
Disease: AD, PD, 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
PCNDIDOT0832
4-Aminobiphenyl
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)N
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDOT0834
4-Carvomenthenol
Canonical SMILES: CC1=CCC(CC1)(C(C)C)O
Class: Prenol lipids
Disease: AD, PD, 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
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
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
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
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
PCNDIDOT0859
4-Hydroxycinnamic acid
Canonical SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0861
4-Hydroxyhomopterocarpin
Canonical SMILES: COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4O)OC
Class: Isoflavonoids
Disease: AD, PD, Epilepsy
PCNDIDOT0863
4-Hydroxyphenylacetic acid
Canonical SMILES: C1=CC(=CC=C1CC(=O)O)O
Class: Phenols
Disease: AD, PD, 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
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
PCNDIDOT0878
4-Methoxyphenylacetone
Canonical SMILES: CC(=O)CC1=CC=C(C=C1)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, 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
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
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
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
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
PCNDIDOT0905
5,6,7,8-Tetrahydro-2,4-dimethylquinoline
Canonical SMILES: CC1=CC(=NC2=C1CCCC2)C
Class: Quinolines and derivatives
Disease: AD, PD, 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
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
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
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
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
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
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
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
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
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
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
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
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
PCNDIDOT1002
6-Methoxyflavone
Canonical SMILES: COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
Class: Flavonoids
Disease: AD, PD
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
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
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
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
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
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
PCNDIDOT1043
8-Hydroxycadalene
Canonical SMILES: CC1=C2C(=CC(=CC2=C(C=C1)C(C)C)C)O
Class: Prenol lipids
Disease: AD, PD
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
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
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
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
PCNDIDOT1075
9-Hydroxythymol
Canonical SMILES: CC1=CC(=C(C=C1)C(C)CO)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0001
Abietatriene
Canonical SMILES: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0002
Abrectorin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0003
Abrine
Canonical SMILES: CNC(CC1=CNC2=CC=CC=C21)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDA0008
Acetaldehyde
Canonical SMILES: CC=O
Class: Organooxygen compounds
Disease: PD, Meningitis, Myasthenia Gravis
PCNDIDA0012
Acetovanillone
Canonical SMILES: CC(=O)C1=CC(=C(C=C1)O)OC
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0014
Acetyl shikonin
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
Class: Naphthalenes
Disease: PD
PCNDIDA0016
Acetylaconitine
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0017
Acetylcholine
Canonical SMILES: CC(=O)OCC[N+](C)(C)C
Class: Organonitrogen compounds
Disease: AD, PD, Myasthenia Gravis
PCNDIDA0018
Acetylcorynoline
Canonical SMILES: CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDA0020
Acetyleugenol
Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Class: Phenol esters
Disease: AD, PD
PCNDIDA0021
Aconitine
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0022
Acoradiene
Canonical SMILES: CC1CCC(C12CCC(=CC2)C)C(=C)C
Class: Unsaturated hydrocarbons
Disease: AD, PD
PCNDIDA0025
Acteoside
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDA0026
Actinidine
Canonical SMILES: CC1CCC2=C1C=NC=C2C
Class: Pyridines and derivatives
Disease: AD, PD
PCNDIDA0030
Adenosine
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Class: Purine nucleosides
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDA0033
Afzelin
Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0036
Agrimoniin
Canonical SMILES: C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Class: Tannins
Disease: PD
PCNDIDA0040
Ajoene
Canonical SMILES: C=CCSSC=CCS(=O)CC=C
Class: Sulfoxides
Disease: AD, PD
PCNDIDA0044
Alanine
Canonical SMILES: CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDA0045
Alantolactone
Canonical SMILES: CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0049
Alizarin
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Class: Anthracenes
Disease: AD, PD
PCNDIDA0053
Allantoin
Canonical SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Class: Azoles
Disease: AD, PD
PCNDIDA0054
Allicin
Canonical SMILES: C=CCSS(=O)CC=C
Class: Thiosulfinic acid esters
Disease: AD, PD
PCNDIDA0055
Alliin
Canonical SMILES: C=CCS(=O)CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDA0056
Allixin
Canonical SMILES: CCCCCC1=C(C(=O)C(=C(O1)C)OC)O
Class: Pyrans
Disease: AD, PD
PCNDIDA0057
Allocryptopine
Canonical SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
Class: Protopine alkaloids
Disease: AD, PD
PCNDIDA0062
Allyl benzoate
Canonical SMILES: C=CCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0063
Allyl cinnamate
Canonical SMILES: C=CCOC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDA0064
Allyl isothiocyanate
Canonical SMILES: C=CCN=C=S
Class: Isothiocyanates
Disease: PD
PCNDIDA0067
Allyl phenyl ether
Canonical SMILES: C=CCOC1=CC=CC=C1
Class: Phenol ethers
Disease: PD
PCNDIDA0073
alpha,alpha-Dimethylphenethyl formate
Canonical SMILES: CC(C)(CC1=CC=CC=C1)OC=O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0075
alpha-Amyrin
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0078
alpha-Asarone
Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDA0087
alpha-Curcumene
Canonical SMILES: CC1=CC=C(C=C1)C(C)CCC=C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0094
alpha-Guaiene
Canonical SMILES: CC1CCC(CC2=C1CCC2C)C(=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0098
alpha-Methylenebenzeneacetic acid
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0102
alpha-PINENE
Canonical SMILES: CC1=CCC2CC1C2(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0104
alpha-Sinensal
Canonical SMILES: CC(=CCC=C(C)C=C)CCC=C(C)C=O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0106
alpha-Terpinene
Canonical SMILES: CC1=CC=C(CC1)C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0107
Alpha-Terpineol
Canonical SMILES: CC1=CCC(CC1)C(C)(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0115
Ambrosin
Canonical SMILES: CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0116
Amentoflavone
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0130
Andrographolide
Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
Class: Lactones
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDA0131
Andrographoside
Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0135
Anemonin
Canonical SMILES: C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
Class: Dihydrofurans
Disease: PD, Epilepsy
PCNDIDA0136
Anethole
Canonical SMILES: CC=CC1=CC=C(C=C1)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDA0137
Angelicin
Canonical SMILES: C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDA0140
Angeloylgomisin H
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: PD
PCNDIDA0142
Angustidine
Canonical SMILES: CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDA0148
Anonaine
Canonical SMILES: C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Class: Aporphines
Disease: AD, PD
PCNDIDA0154
Apigenin-7-O-glucoside with HPLC [578-74-5]
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: PD
PCNDIDA0156
Apiole
Canonical SMILES: COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
Class: Benzodioxoles
Disease: AD, PD
PCNDIDA0157
Apoatropine
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
Class: Tropane alkaloids
Disease: AD, PD
PCNDIDA0162
Aprphine, 1,2-dimethoxy-, (+-)-
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
Class: Aporphines
Disease: PD
PCNDIDA0169
Archangelicin
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, Epilepsy
PCNDIDA0171
Arctigenin methyl ether
Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC
Class: Furanoid lignans
Disease: AD, PD
PCNDIDA0174
Arecoline
Canonical SMILES: CN1CCC=C(C1)C(=O)OC
Class:
Disease: AD, PD
PCNDIDA0183
Arjunetin
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0185
Arnebinol
Canonical SMILES: CC1=CCC2=C(C=CC(=C2)OCC(=CCC1)C)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0195
Artemetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDA0198
Artepillin C
Canonical SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDA0201
ar-Turmerone
Canonical SMILES: CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
Class: Prenol lipids
Disease: AD, PD, Myasthenia Gravis
PCNDIDA0204
Ascaridole
Canonical SMILES: CC(C)C12CCC(C=C1)(OO2)C
Class: Dioxanes
Disease: AD, PD
PCNDIDA0208
Asimilobine
Canonical SMILES: COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
Class: Aporphines
Disease: PD
PCNDIDA0215
Asperuloside
Canonical SMILES: CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0223
Atractylenolide I
Canonical SMILES: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
Class: Naphthofurans
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDA0228
Atractylon
Canonical SMILES: CC1=COC2=C1CC3C(=C)CCCC3(C2)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0229
Atropaldehyde
Canonical SMILES: C=C(C=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDA0230
Atropine
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Class: Tropane alkaloids
Disease: PD
PCNDIDA0233
Aucubin
Canonical SMILES: C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0236
Auraptene
Canonical SMILES: CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0241
Austrobailignan 5
Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4
Class: Dibenzylbutane lignans
Disease: AD, PD
PCNDIDA0244
Axillarin
Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDB0003
Baicalin
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDB0013
Bartsioside
Canonical SMILES: C1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0015
Bavachinin
Canonical SMILES: CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C
Class: Flavonoids
Disease: AD, PD
PCNDIDB0016
Belamcandol A
Canonical SMILES: CCCCC=CCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O
Class: Phenols
Disease: AD, PD
PCNDIDB0018
Benzaldehyde
Canonical SMILES: C1=CC=C(C=C1)C=O
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDB0019
Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-
Canonical SMILES: COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
Class: Stilbenes
Disease: AD, PD
PCNDIDB0020
Benzene, 1-butyl-4-methoxy-
Canonical SMILES: CCCCC1=CC=C(C=C1)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDB0021
Benzene, 1-ethyl-4-(1-methylethyl)-
Canonical SMILES: CCC1=CC=C(C=C1)C(C)C
Class: Prenol lipids
Disease: PD
PCNDIDB0024
Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)O)O)O
Class: Phenylpropanoic acids
Disease: AD, PD
PCNDIDB0026
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-
Canonical SMILES: CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C
Class: Prenol lipids
Disease: PD
PCNDIDB0029
Benzopinacol
Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
Class: Stilbenes
Disease: PD, Epilepsy
PCNDIDB0036
Benzyl 2,6-dimethoxybenzoate
Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0037
Benzyl 2-hydroxy-6-methoxybenzoate
Canonical SMILES: COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0039
Benzyl Benzoate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0041
Benzyl isovalerate
Canonical SMILES: CC(C)CC(=O)OCC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0051
Bergapten
Canonical SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDB0052
Bergenin
Canonical SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0053
Besigomsin
Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3
Class: Tannins
Disease: AD, PD
PCNDIDB0056
beta-Amyrin
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0060
beta-Asarone
Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC
Class: Phenol ethers
Disease: PD
PCNDIDB0064
beta-Bourbonene
Canonical SMILES: CC(C)C1CCC2(C1C3C2CCC3=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0066
Beta-Carotene
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0076
beta-D-Glucosamine
Canonical SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDB0077
beta-Eudesmol
Canonical SMILES: CC12CCCC(=C)C1CC(CC2)C(C)(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0081
beta-Hydroxypropiovanillone
Canonical SMILES: COC1=C(C=CC(=C1)C(=O)CCO)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDB0082
Betaine
Canonical SMILES: C[N+](C)(C)CC(=O)[O-]
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDB0088
beta-Pinene
Canonical SMILES: CC1(C2CCC(=C)C1C2)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0090
beta-Santalene
Canonical SMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0092
Beta-Sitosterol
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDB0098
Betonicine
Canonical SMILES: C[N+]1(CC(CC1C(=O)[O-])O)C
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDB0099
Betulin
Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDB0102
Bicuculline
Canonical SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Class: Phthalide isoquinolines
Disease: AD, PD
PCNDIDB0104
Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-
Canonical SMILES: CC1=CC2CCC1(C(=C2C)C)C
Class: Unsaturated hydrocarbons
Disease: AD, PD
PCNDIDB0108
Bilobalide
Canonical SMILES: CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDB0111
Bilobetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDB0116
Bisdehydroneostemonine
Canonical SMILES: CC1C2C(CCCN3C2=CC=C3)OC1=C4C(=C(C(=O)O4)C)OC
Class: Pyrroloazepines
Disease: AD, PD
PCNDIDB0123
Blestrin B
Canonical SMILES: COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDB0126
Boldine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
Class: Aporphines
Disease: AD, PD
PCNDIDB0131
Boschniakine
Canonical SMILES: CC1CCC2=C1C=NC=C2C=O
Class: Pyridines and derivatives
Disease: AD, PD
PCNDIDB0132
Bowdichione
Canonical SMILES: COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDB0134
Brazilin
Canonical SMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDB0142
Brucine
Canonical SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
Class: Strychnos alkaloids
Disease: AD, PD
PCNDIDB0145
Bulbocapnine
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3
Class: Aporphines
Disease: AD, PD
PCNDIDB0147
Butein
Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD, Meningitis
PCNDIDB0149
Butyl 2-ethylhexyl phthalate
Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0150
Butyl benzoate
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDB0153
Butyl isobutyl phthalate
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0155
Butyl octyl phthalate
Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0157
Butylated Hydroxytoluene
Canonical SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD, Myasthenia Gravis
PCNDIDB0159
Butylphthalide
Canonical SMILES: CCCCC1C2=CC=CC=C2C(=O)O1
Class: Benzofurans
Disease: AD, PD
PCNDIDB0162
Butyrophenone
Canonical SMILES: CCCC(=O)C1=CC=CC=C1
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDC0002
Cabraleadiol
Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0003
Cadalene
Canonical SMILES: CC1=CC2=C(C=CC(=C2C=C1)C)C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0006
Caffeic Acid
Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDC0007
Caffeine
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Class: Imidazopyrimidines
Disease: AD, PD
PCNDIDC0013
Calebin A
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)COC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDC0021
Camphene
Canonical SMILES: CC1(C2CCC(C2)C1=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0022
Camphor
Canonical SMILES: CC1(C2CCC1(C(=O)C2)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0025
Candicine
Canonical SMILES: C[N+](C)(C)CCC1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDC0026
Cannabichromene
Canonical SMILES: CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDC0027
Cannabidiol
Canonical SMILES: CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O
Class: Prenol lipids
Disease: AD, PD, Epilepsy, Encephalitits, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis
PCNDIDC0030
Cannabinol
Canonical SMILES: CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O
Class: Benzopyrans
Disease: PD, Epilepsy
PCNDIDC0032
Cantharidin
Canonical SMILES: CC12C3CCC(C1(C(=O)OC2=O)C)O3
Class: Furofurans
Disease: AD, PD
PCNDIDC0034
Capaurine
Canonical SMILES: COC1=C(C2=C(CC3C4=C(C(=C(C=C4CCN3C2)OC)OC)O)C=C1)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDC0035
Capillanol
Canonical SMILES: CC(CC#CCC1=CC=CC=C1)O
Class: Fatty Acyls
Disease: PD, Huntington disease
PCNDIDC0038
Capillene
Canonical SMILES: CC#CC#CCC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDC0039
Capillin
Canonical SMILES: CC#CC#CC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDC0040
Capsaicin
Canonical SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDC0042
Capsanthin
Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0049
Carboxyatractyloside
Canonical SMILES: CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0050
Cardamonin
Canonical SMILES: COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD, Encephalitits, Huntington disease, Meningitis
PCNDIDC0055
Carnosol
Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O
Class: Prenol lipids
Disease: AD, PD, Huntington disease
PCNDIDC0059
Carvacrol
Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0060
Carvacrol methyl ether
Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)OC
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0061
Carvacryl acetate
Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)OC(=O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0063
Carvone
Canonical SMILES: CC1=CCC(CC1=O)C(=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0066
Caryophyllene
Canonical SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0067
Caryophyllene oxide
Canonical SMILES: CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0073
Casuarinin
Canonical SMILES: C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Class: Tannins
Disease: PD
PCNDIDC0077
Catechol
Canonical SMILES: C1=CC=C(C(=C1)O)O
Class: Phenols
Disease: AD, PD
PCNDIDC0078
Cathine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)N
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDC0081
Cavidine
Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDC0089
Celastrol
Canonical SMILES: CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
Class: Prenol lipids
Disease: AD, PD, Huntington disease, Meningitis
PCNDIDC0092
Cepharamine
Canonical SMILES: CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC
Class: Hasubanan alkaloids
Disease: AD, PD
PCNDIDC0093
Cepharanoline
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3
Class:
Disease: AD, PD
PCNDIDC0094
Cepharanthine
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3
Class:
Disease: AD, PD
PCNDIDC0096
Chamazulene
Canonical SMILES: CCC1=CC2=C(C=CC2=C(C=C1)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0097
Chamissonin diacetate
Canonical SMILES: CC1=CCC(C(=CC(C2C(C1)OC(=O)C2=C)OC(=O)C)C)OC(=O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0103
Chelerythrine
Canonical SMILES: C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDC0106
Chelidonine
Canonical SMILES: CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDC0107
Chelidonine, 13-methyl-, (14beta)-
Canonical SMILES: CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O
Class: Benzophenanthridine alkaloids
Disease: PD
PCNDIDC0114
Chlorogenin
Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0116
Cholesterol
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDC0117
Choline
Canonical SMILES: C[N+](C)(C)CCO
Class: Organonitrogen compounds
Disease: AD, PD, Myasthenia Gravis
PCNDIDC0118
Chrysanthemol
Canonical SMILES: CC(=CC1C(C1(C)C)CO)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0120
Chrysin-7-O-glucuronide
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDC0121
Chrysoeriol
Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDC0129
Cianidanol
Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDC0133
CID 10044294
Canonical SMILES: CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0137
CID 10971931
Canonical SMILES: CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O
Class: Prenol lipids
Disease: PD
PCNDIDC0147
CID 21159160
Canonical SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Class: Flavonoids
Disease: PD
PCNDIDC0148
CID 3033858
Canonical SMILES: S=[As][S]
Class: Metalloid organides
Disease: PD
PCNDIDC0150
CID 432951
Canonical SMILES: CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0151
CID 442984
Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Class: Steroids and steroid derivatives
Disease: PD
PCNDIDC0152
CID 5200420
Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
Class: Steroids and steroid derivatives
Disease: PD
PCNDIDC0156
CID 6540490
Canonical SMILES: CC=C(C)C(=O)OC1CC2CCC(C1)N2C
Class: Tropane alkaloids
Disease: PD, Epilepsy
PCNDIDC0167
Cinnamaldehyde
Canonical SMILES: C1=CC=C(C=C1)C=CC=O
Class: Cinnamaldehydes
Disease: AD, PD, Encephalitits, Meningitis
PCNDIDC0170
Cinnamyl alcohol
Canonical SMILES: C1=CC=C(C=C1)C=CCO
Class: Cinnamyl alcohols
Disease: AD, PD
PCNDIDC0171
Cirsilineol
Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDC0173
Cirsimaritin
Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDC0180
cis-2-Methoxycinnamic acid
Canonical SMILES: COC1=CC=CC=C1C=CC(=O)O
Class: Cinnamic acids and derivatives
Disease: PD
PCNDIDC0187
cis-beta-Farnesene
Canonical SMILES: CC(=CCCC(=CCCC(=C)C=C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0188
cis-Caffeic acid
Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Class: Cinnamic acids and derivatives
Disease: PD
PCNDIDC0189
cis-Ferulic acid
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Class: Cinnamic acids and derivatives
Disease: PD
PCNDIDC0194
Citral
Canonical SMILES: CC(=CCCC(=CC=O)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0197
Citronellal
Canonical SMILES: CC(CCC=C(C)C)CC=O
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDC0198
Citronellol
Canonical SMILES: CC(CCC=C(C)C)CCO
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0200
Clarkeanidine
Canonical SMILES: COC1=C(C2=C(CCN3C2CC4=C(C3)C(=C(C=C4)OC)O)C=C1)O
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDC0208
Cnidilide
Canonical SMILES: CCCCC1C2CCC=CC2C(=O)O1
Class: Isobenzofurans
Disease: AD, PD
PCNDIDC0212
Cocaine
Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, Huntington disease
PCNDIDC0213
Coclaurine
Canonical SMILES: COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDC0214
Codeine
Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
Class: Morphinans
Disease: AD, PD
PCNDIDC0215
Codonopsine
Canonical SMILES: CC1C(C(C(N1C)C2=CC(=C(C=C2)OC)OC)O)O
Class: Pyrrolidines
Disease: AD, PD
PCNDIDC0216
Coelogin
Canonical SMILES: COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDC0218
Coixenolide
Canonical SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCC=CCCCCCC
Class: Fatty Acyls
Disease: AD, PD
PCNDIDC0219
Coixol
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)O2
Class: Benzoxazoles
Disease: AD, PD
PCNDIDC0220
Colchicine
Canonical SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Class: Tropones
Disease: PD, Meningitis, Myasthenia Gravis
PCNDIDC0221
Colchicoside
Canonical SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDC0224
Colubrinoside
Canonical SMILES: CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDC0226
Columbianadin
Canonical SMILES: CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDC0230
Commiferin
Canonical SMILES: CC1=C2CC3C(=C)CC(CC3(CC2OC1=O)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0233
Coniferyl alcohol
Canonical SMILES: COC1=C(C=CC(=C1)C=CCO)O
Class: Phenols
Disease: AD, PD
PCNDIDC0234
Coniferyl benzoate
Canonical SMILES: COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDC0238
Coptisine
Canonical SMILES: C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDC0239
Cordycepin
Canonical SMILES: C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)CO
Class: Purine nucleosides
Disease: AD, PD
PCNDIDC0241
Coriandrin
Canonical SMILES: CC1=CC2=CC3=C(C=CO3)C(=C2C(=O)O1)OC
Class: Isocoumarins and derivatives
Disease: PD
PCNDIDC0242
Coriandrone A
Canonical SMILES: CC1CC2=CC(=C3CC(OC3=C2C(=O)O1)C(C)(C)O)OC
Class: Benzopyrans
Disease: AD, PD
PCNDIDC0243
Corilagin
Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
Class: Tannins
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDC0245
Coronaridine
Canonical SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Class: Ibogan-type alkaloids
Disease: AD, PD
PCNDIDC0247
Corycavine
Canonical SMILES: CC1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5
Class: Protopine alkaloids
Disease: AD, PD
PCNDIDC0248
Corydaline
Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDC0250
Corydamine
Canonical SMILES: CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2
Class: Isoquinolines and derivatives
Disease: PD, Epilepsy
PCNDIDC0251
Corydine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC
Class: Aporphines
Disease: PD
PCNDIDC0252
Corynantheine
Canonical SMILES: COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC
Class: Corynanthean-type alkaloids
Disease: PD
PCNDIDC0253
Corynoline
Canonical SMILES: CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDC0254
Corynoloxine
Canonical SMILES: CC12C3CC4=CC5=C(C=C4C1N(C(O3)C6=C2C=CC7=C6OCO7)C)OCO5
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDC0256
Corypalline
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1)O)OC
Class: Tetrahydroisoquinolines
Disease: AD, PD
PCNDIDC0257
Corytuberine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC
Class: Aporphines
Disease: AD, PD
PCNDIDC0259
Costaclavin
Canonical SMILES: CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
Class: Ergoline and derivatives
Disease: AD, PD
PCNDIDC0262
Coumaperine
Canonical SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O
Class: Piperidines
Disease: AD, PD
PCNDIDC0263
Coumarin
Canonical SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDC0264
Coumarin 343
Canonical SMILES: C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C(=O)O)CCCN3C1
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDC0266
Coumurrayin
Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDC0268
Crocetin
Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0269
Crocin
Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0273
Croweacin
Canonical SMILES: COC1=C(C=CC2=C1OCO2)CC=C
Class: Benzodioxoles
Disease: AD, PD
PCNDIDC0275
Cryptopine
Canonical SMILES: CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
Class: Protopine alkaloids
Disease: AD, PD
PCNDIDC0282
Cularicine
Canonical SMILES: CN1CCC2=C3C1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5
Class: Cularin alkaloids and derivatives
Disease: PD
PCNDIDC0284
Cuparene
Canonical SMILES: CC1=CC=C(C=C1)C2(CCCC2(C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0289
Curcumin
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Class: Diarylheptanoids
Disease: PD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDC0291
Curine
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
Class: Organooxygen compounds
Disease: PD
PCNDIDC0294
Curzerene
Canonical SMILES: CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0297
Cyanidin
Canonical SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O
Class: Flavonoids
Disease: AD, PD, Huntington disease
PCNDIDC0300
Cyclanoline
Canonical SMILES: C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDC0301
Cycleanine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDC0305
Cycloartenol
Canonical SMILES: CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDC0308
Cyclocurcumin
Canonical SMILES: COC1=C(C=CC(=C1)C=CC2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O
Class: Diarylheptanoids
Disease: AD, PD
PCNDIDC0309
Cyclodeca(b)furan, 4,7,8,11-tetrahydro-3,6,10-trimethyl-, (5E,9Z)-
Canonical SMILES: CC1=CCC2=C(CC(=CCC1)C)OC=C2C
Class: Prenol lipids
Disease: AD, PD
PCNDIDC0310
Cyclodecene, 1-methyl-
Canonical SMILES: CC1=CCCCCCCCC1
Class: Unsaturated hydrocarbons
Disease: AD, PD
PCNDIDD0002
Daidzein
Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDD0003
Daidzin
Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDD0005
Dalbergin
Canonical SMILES: COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
Class: Neoflavonoids
Disease: AD, PD
PCNDIDD0006
Damascenone
Canonical SMILES: CC=CC(=O)C1=C(C=CCC1(C)C)C
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDD0011
Danshensu
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)O)O)O
Class: Phenylpropanoic acids
Disease: PD
PCNDIDD0012
Danthron
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Class: Anthracenes
Disease: AD, PD
PCNDIDD0013
Daphnetin
Canonical SMILES: C1=CC(=C(C2=C1C=CC(=O)O2)O)O
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDD0015
Datumetine
Canonical SMILES: CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC
Class: Tropane alkaloids
Disease: AD, PD
PCNDIDD0017
Dauricine
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDD0018
Dauricoline
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)OC)O
Class: Isoquinolines and derivatives
Disease: PD, Epilepsy
PCNDIDD0020
Daurisoline
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC
Class: Isoquinolines and derivatives
Disease: PD, Epilepsy
PCNDIDD0021
D-Dopa
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Class: Carboxylic acids and derivatives
Disease: PD, Epilepsy
PCNDIDD0023
Decursin
Canonical SMILES: CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDD0026
Defensamide
Canonical SMILES: CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDD0033
Dehydrocorybulbine
Canonical SMILES: CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDD0036
Dehydrocostus lactone
Canonical SMILES: C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDD0039
Dehydrodiisoeugenol
Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
Class: 2-arylbenzofuran flavonoids
Disease: AD, PD, Epilepsy
PCNDIDD0043
Dehydromiltirone
Canonical SMILES: CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
Class: Prenol lipids
Disease: AD, PD
PCNDIDD0046
Dehydropipernonaline
Canonical SMILES: C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3
Class: Benzodioxoles
Disease: AD, PD
PCNDIDD0048
Dehydrotanshinone II A
Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDD0053
delta(9)-Tetrahydrocannabinolic acid
Canonical SMILES: CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDD0062
Demethoxycurcumin
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
Class: Diarylheptanoids
Disease: AD, PD
PCNDIDD0063
Demethylbatatasin IV
Canonical SMILES: C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O
Class: Stilbenes
Disease: AD, PD
PCNDIDD0071
Denudanolide C
Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDD0072
Denudanolide D
Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDD0078
Deoxyneocryptotanshinone
Canonical SMILES: CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDD0092
Diallyl sulfide
Canonical SMILES: C=CCSCC=C
Class: Allyl sulfur compounds
Disease: AD, PD
PCNDIDD0094
Diallyl trisulfide
Canonical SMILES: C=CCSSSCC=C
Class: Organic trisulfides
Disease: AD, PD
PCNDIDD0099
Dibenzothiophene
Canonical SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3S2
Class: Benzothiophenes
Disease: PD
PCNDIDD0100
Dibenzoylmethane
Canonical SMILES: C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD
PCNDIDD0101
Dibenzyl ether
Canonical SMILES: C1=CC=C(C=C1)COCC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDD0102
Dibutyl Phthalate
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDD0103
Dibutyl terephthalate
Canonical SMILES: CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDD0104
Dibutylphenol
Canonical SMILES: CCCCC1=C(C(=CC=C1)O)CCCC
Class: Phenols
Disease: PD, Epilepsy
PCNDIDD0106
Dicentrine
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3
Class: Aporphines
Disease: PD, Epilepsy
PCNDIDD0115
Diethoxydimethylsilane
Canonical SMILES: CCO[Si](C)(C)OCC
Class: Organometalloid compounds
Disease: AD, PD
PCNDIDD0121
Dihexyl phthalate
Canonical SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDD0124
Dihydrocapsaicin
Canonical SMILES: CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD
PCNDIDD0125
Dihydrochelerythrine
Canonical SMILES: CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDD0127
Dihydrocubebin
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO
Class: Dibenzylbutane lignans
Disease: AD, PD
PCNDIDD0136
Dihydromyricetin
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDD0138
Dihydronitidine
Canonical SMILES: CN1CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDD0140
Dihydrosanguinarine
Canonical SMILES: CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Class: Benzophenanthridine alkaloids
Disease: AD, PD, Huntington disease
PCNDIDD0141
Dihydrotanshinone I
Canonical SMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDD0144
Dillapiol
Canonical SMILES: COC1=C(C2=C(C=C1CC=C)OCO2)OC
Class: Benzodioxoles
Disease: PD, Epilepsy
PCNDIDD0152
Dioscin
Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Class: Steroids and steroid derivatives
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis
PCNDIDD0153
Diosgenin
Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
Class: Prenol lipids
Disease: AD, PD
PCNDIDD0155
Diosmin
Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDD0159
Diphenylcyclopropenone
Canonical SMILES: C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDD0164
Divaricatol
Canonical SMILES: CC(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
Class: Benzopyrans
Disease: AD, PD
PCNDIDD0168
D-Limonene
Canonical SMILES: CC1=CCC(CC1)C(=C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDD0169
DL-Tyrosine
Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDD0175
Dopamine
Canonical SMILES: C1=CC(=C(C=C1CCN)O)O
Class: Phenols
Disease: AD, PD
PCNDIDD0177
D-phenylalanine
Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: PD, Epilepsy
PCNDIDD0178
D-Pinitol
Canonical SMILES: COC1C(C(C(C(C1O)O)O)O)O
Class: Organooxygen compounds
Disease: PD
PCNDIDD0181
Dronabinol
Canonical SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDD0185
D-tyrosine
Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Class: Carboxylic acids and derivatives
Disease: PD, Epilepsy
PCNDIDD0186
Duartin
Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDE0003
Eckol
Canonical SMILES: C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
Class: Tannins
Disease: AD, PD
PCNDIDE0012
Elemicin
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC=C
Class: Phenol ethers
Disease: AD, PD
PCNDIDE0015
Ellagic Acid
Canonical SMILES: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
Class: Tannins
Disease: AD, PD
PCNDIDE0016
Ellagitannin
Canonical SMILES: CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
Class: Tannins
Disease: AD, PD
PCNDIDE0018
Elymoclavine
Canonical SMILES: CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO
Class: Ergoline and derivatives
Disease: AD, PD
PCNDIDE0019
Embelin
Canonical SMILES: CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Class: Organooxygen compounds
Disease: AD, PD, Meningitis
PCNDIDE0021
Emodin
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Class: Anthracenes
Disease: AD, PD, Meningitis
PCNDIDE0023
Encecalin
Canonical SMILES: CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
Class: Benzopyrans
Disease: AD, PD
PCNDIDE0024
Enoxolone
Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDE0028
Ephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)NC
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDE0029
Ephedroxane
Canonical SMILES: CC1C(OC(=O)N1C)C2=CC=CC=C2
Class: Azolidines
Disease: AD, PD
PCNDIDE0034
Epidanshenspiroketallactone
Canonical SMILES: CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
Class: Naphthofurans
Disease: PD
PCNDIDE0035
Epigallocatechin
Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Class: Flavonoids
Disease: PD
PCNDIDE0042
Epiquinidine
Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Class: Cinchona alkaloids
Disease: AD, PD
PCNDIDE0050
Erlangerin D
Canonical SMILES: CC(=O)OC12C(C3=CC4=COC=C4C=C3CC1(COC2=O)O)C5=CC(=C(C(=C5)OC)OC)OC
Class: Lignan lactones
Disease: AD, PD
PCNDIDE0052
Erucic Acid
Canonical SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Class: Fatty Acyls
Disease: AD, PD
PCNDIDE0054
Erysodine
Canonical SMILES: COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
Class: Erythrina alkaloids
Disease: AD, PD
PCNDIDE0058
Erysotrine
Canonical SMILES: COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1
Class: Erythrina alkaloids
Disease: AD, PD
PCNDIDE0065
Esculetin
Canonical SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)O
Class: Coumarins and derivatives
Disease: AD, PD, Huntington disease
PCNDIDE0066
Esculin
Canonical SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDE0067
Eseramine
Canonical SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDE0069
Estradiol
Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDE0070
Estragole
Canonical SMILES: COC1=CC=C(C=C1)CC=C
Class: Phenol ethers
Disease: AD, PD
PCNDIDE0071
Estriol
Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDE0072
Estrone
Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDE0074
Ethanone, 1-(5,7,8-trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Canonical SMILES: CC(=O)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC
Class: Benzopyrans
Disease: AD, PD
PCNDIDE0076
Ethyl 2-hydroxyisobutyrate
Canonical SMILES: CCOC(=O)C(C)(C)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDE0077
Ethyl 2-hydroxyquinoline-4-carboxylate
Canonical SMILES: CCOC(=O)C1=CC(=O)NC2=CC=CC=C21
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDE0079
Ethyl 3,4-dihydroxybenzoate
Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0080
Ethyl 4-methoxybenzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0081
Ethyl 4-methylbenzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0084
Ethyl benzoate
Canonical SMILES: CCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDE0088
Ethyl cinnamate
Canonical SMILES: CCOC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDE0092
Ethyl isopropyl ether
Canonical SMILES: CCOC(C)C
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDE0098
Ethyl vanillate
Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0100
Ethylparaben
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0110
Eupaformosanin
Canonical SMILES: CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDE0113
Eupatilin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
Class: Flavonoids
Disease: AD, PD, Huntington disease
PCNDIDE0121
Euxanthone
Canonical SMILES: C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDE0122
Evocarpine
Canonical SMILES: CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Class: Quinolines and derivatives
Disease: PD
PCNDIDE0124
Evodiamine
Canonical SMILES: CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
Class: Indoles and derivatives
Disease: PD, Epilepsy
PCNDIDE0125
Evodol
Canonical SMILES: CC1(C2=C(C(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDF0007
Farnesol
Canonical SMILES: CC(=CCCC(=CCCC(=CCO)C)C)C
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDF0011
Fenchyl acetate
Canonical SMILES: CC(=O)OC1C(C2CCC1(C2)C)(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDF0016
Feroxidin
Canonical SMILES: CC1CC(CC2=C1C(=CC(=C2)O)O)O
Class: Tetralins
Disease: AD, PD
PCNDIDF0017
Ferruginol
Canonical SMILES: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDF0019
Ferulic acid
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDF0020
Fetidine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Class: Aporphines
Disease: AD, PD
PCNDIDF0023
Flavanone
Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
Class: Flavonoids
Disease: AD, PD
PCNDIDF0026
Flavidin
Canonical SMILES: C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDF0028
Flavone
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
Class: Flavonoids
Disease: AD, PD
PCNDIDF0029
Flavylium
Canonical SMILES: C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2
Class: Flavonoids
Disease: AD, PD
PCNDIDF0031
Flemiphilippinin C
Canonical SMILES: CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDF0032
Flopropione
Canonical SMILES: CCC(=O)C1=C(C=C(C=C1O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDF0039
Formononetin
Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDF0047
Fraxetin
Canonical SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDF0048
Fraxin
Canonical SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDF0049
Fraxinellone
Canonical SMILES: CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
Class: Isobenzofurans
Disease: AD, PD
PCNDIDF0051
Friedelin
Canonical SMILES: CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDF0052
Frutinone A
Canonical SMILES: C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDF0058
Furanodienone
Canonical SMILES: CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C
Class: Prenol lipids
Disease: PD
PCNDIDG0001
Gaillardin
Canonical SMILES: CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0003
Galanal A
Canonical SMILES: CC1(CCCC2(C1CCC3(C2CC=C(CC3O)C=O)C=O)C)C
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDG0004
Galangin
Canonical SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDG0005
Galantamine
Canonical SMILES: CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
Class: Amaryllidaceae alkaloids
Disease: AD, PD
PCNDIDG0007
Galgravin
Canonical SMILES: CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Class: Furanoid lignans
Disease: AD, PD
PCNDIDG0008
Gallic Acid
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDG0016
gamma-Asarone
Canonical SMILES: COC1=CC(=C(C=C1CC=C)OC)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDG0018
gamma-Curcumene
Canonical SMILES: CC1=CC=C(CC1)C(C)CCC=C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0019
gamma-Fagarine
Canonical SMILES: COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3
Class: Quinolines and derivatives
Disease: PD, Epilepsy
PCNDIDG0023
gamma-Selinene
Canonical SMILES: CC(=C1CCC2(CCCC(=C)C2C1)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0024
gamma-Terpinene
Canonical SMILES: CC1=CCC(=CC1)C(C)C
Class: Unsaturated hydrocarbons
Disease: AD, PD
PCNDIDG0026
gamma-Terpinyl acetate
Canonical SMILES: CC(=C1CCC(CC1)(C)OC(=O)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0027
gamma-Tocopherol
Canonical SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDG0028
gamma-Tocotrienol
Canonical SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0030
Gancaonin A
Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDG0037
Gastrodin
Canonical SMILES: C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O
Class: Organooxygen compounds
Disease: PD, Epilepsy
PCNDIDG0044
Geniposide
Canonical SMILES: COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0049
Gentiacaulein
Canonical SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDG0052
Gentianidine
Canonical SMILES: CC1=CC2=C(C=N1)C(=O)OCC2
Class: Pyranopyridines
Disease: AD, PD
PCNDIDG0053
Gentianine
Canonical SMILES: C=CC1=CN=CC2=C1CCOC2=O
Class: Pyranopyridines
Disease: AD, PD
PCNDIDG0055
Gentiopicroside
Canonical SMILES: C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDG0058
Geraniol
Canonical SMILES: CC(=CCCC(=CCO)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0062
Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-
Canonical SMILES: CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDG0068
Gingerdione
Canonical SMILES: CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD
PCNDIDG0071
Gingerol
Canonical SMILES: CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: PD
PCNDIDG0072
Ginkgetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDG0073
Ginkgolic acid
Canonical SMILES: CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDG0079
Ginsenoside rb1
Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Class: Prenol lipids
Disease: PD
PCNDIDG0091
Gitogenin
Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0094
Glabridin
Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDG0095
Glabrone
Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDG0096
Glaucine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC
Class: Aporphines
Disease: AD, PD
PCNDIDG0101
Globeflowery acid
Canonical SMILES: CC1(CCC2=C(O1)C(=CC(=C2)C(=O)O)OC)C
Class: Benzopyrans
Disease: AD, PD
PCNDIDG0107
Glyasperin B
Canonical SMILES: CC(=CCC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDG0108
Glyasperin C
Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OCC(C2)C3=C(C=C(C=C3)O)O)OC)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDG0112
Glycine
Canonical SMILES: C(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: PD, Canavan
PCNDIDG0113
Glycitein
Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDG0116
Glycycoumarin
Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
Class: Isoflavonoids
Disease: AD, PD, Huntington disease
PCNDIDG0119
Glycyrrhetinic acid
Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Class: Prenol lipids
Disease: AD, PD, Huntington disease
PCNDIDG0120
Glycyrrhisoflavone
Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O)C
Class: Isoflavonoids
Disease: PD
PCNDIDG0121
Glycyrrhiza flavonol A
Canonical SMILES: CC1(C(CC2=C(O1)C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)C
Class: Flavonoids
Disease: AD, PD
PCNDIDG0122
Glycyrrhizic acid
Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
Class: Prenol lipids
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDG0127
Gnaphalin
Canonical SMILES: CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDG0129
Gomisin J
Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O
Class: Tannins
Disease: AD, PD
PCNDIDG0131
Gomisin M2
Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3
Class: Tannins
Disease: AD, PD
PCNDIDG0132
gomisin N
Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Class: Tannins
Disease: AD, PD
PCNDIDG0135
Gossypetin
Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDG0140
Gossypol
Canonical SMILES: CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDG0141
Gramine
Canonical SMILES: CN(C)CC1=CNC2=CC=CC=C21
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDG0146
Grifolin
Canonical SMILES: CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC=C(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0148
Guaiazulene
Canonical SMILES: CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0149
Guaiene
Canonical SMILES: CC1CCC(=C(C)C)CC2=C1CCC2C
Class: Prenol lipids
Disease: AD, PD
PCNDIDG0150
Guggulsterol II
Canonical SMILES: CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDH0002
Hamamelofuranose 2'5'-digallate
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDH0007
Harman
Canonical SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
Class: Harmala alkaloids
Disease: AD, PD
PCNDIDH0008
Harmine
Canonical SMILES: CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
Class: Harmala alkaloids
Disease: AD, PD
PCNDIDH0009
Harpagoside
Canonical SMILES: CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
Class: Prenol lipids
Disease: AD, PD
PCNDIDH0010
Hederagenin
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDH0012
Hemerocallone
Canonical SMILES: COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Class: Isoflavonoids
Disease: AD, PD
PCNDIDH0015
Heraclenin
Canonical SMILES: CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
Class: Coumarins and derivatives
Disease: PD, Epilepsy
PCNDIDH0016
Herbacetin
Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDH0017
Hernandezine
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Class: Tannins
Disease: AD, PD
PCNDIDH0018
Hesperidin
Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD, Multiple sclreosis
PCNDIDH0019
Heterodendrin
Canonical SMILES: CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDH0021
Hex-2-ulofuranosyl hexopyranoside
Canonical SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Class: Organooxygen compounds
Disease: PD
PCNDIDH0031
Higenamine
Canonical SMILES: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDH0042
Hirsuteine
Canonical SMILES: COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC
Class: Corynanthean-type alkaloids
Disease: AD, PD
PCNDIDH0043
Hirsutine
Canonical SMILES: CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
Class: Corynanthean-type alkaloids
Disease: AD, PD
PCNDIDH0044
Hispanolone
Canonical SMILES: CC1C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C
Class: Prenol lipids
Disease: AD, PD, Huntington disease
PCNDIDH0045
Hispidulin
Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDH0047
Histidine
Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDH0050
Homoaromoline
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
Class:
Disease: AD, PD
PCNDIDH0054
Homogentisic acid
Canonical SMILES: C1=CC(=C(C=C1O)CC(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDH0055
Homovanillyl alcohol
Canonical SMILES: COC1=C(C=CC(=C1)CCO)O
Class: Phenols
Disease: AD, PD
PCNDIDH0056
Honokiol
Canonical SMILES: C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C
Class: Benzene and substituted derivatives
Disease: AD, PD, Meningitis
PCNDIDH0057
Hordenine
Canonical SMILES: CN(C)CCC1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDH0065
Hydroquinone
Canonical SMILES: C1=CC(=CC=C1O)O
Class: Phenols
Disease: AD, PD, Meningitis
PCNDIDH0070
Hydroxytyrosol
Canonical SMILES: C1=CC(=C(C=C1CCO)O)O
Class: Phenols
Disease: AD, PD
PCNDIDH0073
Hyoscyamine
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Class: Tropane alkaloids
Disease: AD, PD
PCNDIDH0074
Hypaconitine
Canonical SMILES: CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC
Class: Prenol lipids
Disease: AD, PD
PCNDIDH0075
Hypaphorine
Canonical SMILES: C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDH0076
Hyperforin
Canonical SMILES: CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
Class: Prenol lipids
Disease: PD, Epilepsy, Meningitis
PCNDIDH0077
Hypericin
Canonical SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
Class: Pyrenes
Disease: AD, PD
PCNDIDH0078
Hyperoside
Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: PD, Epilepsy, Huntington disease,
PCNDIDH0079
Hypolaetin
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDH0080
Hypolaetin-8-glucoside
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDI0001
Ibogaine
Canonical SMILES: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
Class: Ibogan-type alkaloids
Disease: AD, PD
PCNDIDI0011
Imperatorin
Canonical SMILES: CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDI0012
Imperialine
Canonical SMILES: CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O
Class: Steroids and steroid derivatives
Disease: PD, Epilepsy
PCNDIDI0021
Indolo[2,1-b]quinazoline-6,12-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2
Class: Diazanaphthalenes
Disease: AD, PD
PCNDIDI0023
Inosine
Canonical SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O
Class: Purine nucleosides
Disease: AD, PD
PCNDIDI0030
Irisflorentin
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Class: Isoflavonoids
Disease: AD, PD
PCNDIDI0035
Iristectorigenin B
Canonical SMILES: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDI0036
Isaconitine;Pikraconitin
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDI0038
Isatin
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDI0040
Isoalantolactone
Canonical SMILES: CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDI0048
Isobutyl benzoate
Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDI0049
Isobutyl cinnamate
Canonical SMILES: CC(C)COC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDI0052
Isobutyrophenone
Canonical SMILES: CC(C)C(=O)C1=CC=CC=C1
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDI0054
Isocaryophyllene
Canonical SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDI0055
Isocorybulbine
Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)O
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDI0056
Isocorydine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
Class: Aporphines
Disease: AD, PD
PCNDIDI0058
Isodeoxyelephantopin
Canonical SMILES: CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2
Class: Prenol lipids
Disease: AD, PD
PCNDIDI0061
Isodihydrofutoquinol A
Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
Class: Prenol lipids
Disease: AD, PD
PCNDIDI0062
Isoduartin
Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)O)OC
Class: Isoflavonoids
Disease: AD, PD
PCNDIDI0064
Isoeugenol
Canonical SMILES: CC=CC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD, Myasthenia Gravis
PCNDIDI0065
Isoeugenyl acetate
Canonical SMILES: CC=CC1=CC(=C(C=C1)OC(=O)C)OC
Class: Phenol esters
Disease: AD, PD
PCNDIDI0066
Isoevodiamine
Canonical SMILES: CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
Class: Indoles and derivatives
Disease: AD, PD, Huntington disease
PCNDIDI0067
Isoferulic acid
Canonical SMILES: COC1=C(C=C(C=C1)C=CC(=O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDI0068
Isoflavone
Canonical SMILES: C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDI0073
Isogingerenone B
Canonical SMILES: COC1=CC(=CC(=C1O)OC)CCC(=O)C=CCCC2=CC(=C(C=C2)O)OC
Class: Diarylheptanoids
Disease: AD, PD
PCNDIDI0077
Isoguaiacin
Canonical SMILES: CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC
Class: Aryltetralin lignans
Disease: AD, PD
PCNDIDI0079
Isoimperatorin
Canonical SMILES: CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDI0085
Isolapachol
Canonical SMILES: CC(C)C=CC1=C(C2=CC=CC=C2C(=O)C1=O)O
Class: Naphthalenes
Disease: AD, PD
PCNDIDI0088
Isoliquiritigenin
Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD, Meningitis, Multiple sclreosis
PCNDIDI0089
Isoliquiritin
Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDI0090
Isolongifolene, 4,5,9,10-dehydro-
Canonical SMILES: CC1(C=CC=C2C13CC(C2(C)C)C=C3)C
Class: Polycyclic hydrocarbons
Disease: PD
PCNDIDI0093
Isomyristicin
Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OCO2
Class: Benzodioxoles
Disease: AD, PD
PCNDIDI0095
Isoorientin
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDI0096
Isopentyl benzoate
Canonical SMILES: CC(C)CCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDI0102
Isopimpinellin
Canonical SMILES: COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDI0109
Isopropyl methyl sulfide
Canonical SMILES: CC(C)SC
Class: Thioethers
Disease: AD, PD
PCNDIDI0110
Isopteropodine
Canonical SMILES: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Class: Indolizidines
Disease: PD, Epilepsy
PCNDIDI0113
Isoquercetin
Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDI0114
Isoquercitin
Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: PD, Epilepsy
PCNDIDI0116
Isorhamnetin
Canonical SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Class: Flavonoids
Disease: AD, PD, Huntington disease
PCNDIDI0118
Isorhyncophylline
Canonical SMILES: CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
Class: Indolizidines
Disease: AD, PD
PCNDIDI0120
Isosafrole
Canonical SMILES: CC=CC1=CC2=C(C=C1)OCO2
Class: Benzodioxoles
Disease: AD, PD
PCNDIDI0121
Isosativan
Canonical SMILES: COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)OC)OC2)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDI0122
Isoschisandrin
Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC
Class: Tannins
Disease: PD, Epilepsy
PCNDIDI0124
Isosinensetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDI0127
Isotanshinone II
Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDI0128
Isotanshinone IIB
Canonical SMILES: CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)CO
Class: Prenol lipids
Disease: AD, PD
PCNDIDI0129
Isoterchebin
Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
Class: Tannins
Disease: AD, PD
PCNDIDI0130
Isotetrandrine
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Class:
Disease: PD, Epilepsy
PCNDIDI0135
Isotrilobine
Canonical SMILES: CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)OC
Class:
Disease: AD, PD
PCNDIDI0139
Isovitexin
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDI0142
Isozaluzanin C
Canonical SMILES: C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDJ0006
Jatrorrhizine
Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD, Huntington disease
PCNDIDJ0011
Juglone
Canonical SMILES: C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Class: Naphthalenes
Disease: AD, PD
PCNDIDJ0012
Jujubogenin
Canonical SMILES: CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDK0001
kadsulignan L
Canonical SMILES: CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
Class: Tannins
Disease: AD, PD
PCNDIDK0005
Kadsurenone
Canonical SMILES: CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC
Class: 2-arylbenzofuran flavonoids
Disease: AD, PD
PCNDIDK0008
Kadsurin B
Canonical SMILES: CC1C(OC2(C1(C=C(C(C2)O)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Class: Benzodioxoles
Disease: AD, PD
PCNDIDK0009
Kadsutherin
Canonical SMILES: CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C
Class: Tannins
Disease: AD, PD
PCNDIDK0010
Kaempferide
Canonical SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDK0012
Kaempferol
Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDK0018
Kaempferol-7-rhamnoside
Canonical SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDK0019
Kainic acid
Canonical SMILES: CC(=C)C1CNC(C1CC(=O)O)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD, PD, Encephalitits, Meningitis
PCNDIDK0030
Koparin
Canonical SMILES: COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDK0044
Kynurenic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDL0006
Lacinilene C 7-methyl ether
Canonical SMILES: CC1=CC2=C(C=C1OC)C(C(=O)C=C2C(C)C)(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0014
Lapachol
Canonical SMILES: CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Class: Naphthalenes
Disease: AD, PD
PCNDIDL0017
Laudanine
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDL0020
Laurifoline
Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC)C
Class: Aporphines
Disease: AD, PD
PCNDIDL0022
Laurotetanine
Canonical SMILES: COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
Class: Aporphines
Disease: AD, PD
PCNDIDL0023
Lauryl stearate
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
Class: Fatty Acyls
Disease: PD
PCNDIDL0025
L-Borneol
Canonical SMILES: CC1(C2CCC1(C(C2)O)C)C
Class: Prenol lipids
Disease: PD
PCNDIDL0027
Ledebouriellol
Canonical SMILES: CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1(C)C
Class: Benzopyrans
Disease: AD, PD
PCNDIDL0029
Leiocarposide
Canonical SMILES: COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDL0031
Leonticine
Canonical SMILES: CN(C)CCC1=C(C(=C(C=C1)OC)O)C=CC2=CC=C(C=C2)OC
Class: Stilbenes
Disease: AD, PD
PCNDIDL0038
Leukoefdin
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDL0039
Levamfetamine
Canonical SMILES: CC(CC1=CC=CC=C1)N
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDL0040
Levodopa
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDL0041
Levomenol
Canonical SMILES: CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0042
Licarin B
Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
Class: 2-arylbenzofuran flavonoids
Disease: PD, Epilepsy
PCNDIDL0043
Licoagrocarpin
Canonical SMILES: CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=CC(=C4)OC)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDL0045
Licochalcone a
Canonical SMILES: CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD
PCNDIDL0048
Licocoumarone
Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C
Class: 2-arylbenzofuran flavonoids
Disease: AD, PD
PCNDIDL0050
Licoisoflavanone
Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3COC4=CC(=CC(=C4C3=O)O)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDL0052
Licoisoflavone B
Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDL0053
Licopyranocoumarin
Canonical SMILES: CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO
Class: Isoflavonoids
Disease: AD, PD
PCNDIDL0058
Ligustilide
Canonical SMILES: CCCC=C1C2=C(C=CCC2)C(=O)O1
Class: Isobenzofurans
Disease: AD, PD
PCNDIDL0061
Limonene
Canonical SMILES: CC1=CCC(CC1)C(=C)C
Class: Prenol lipids
Disease: AD, PD, Myasthenia Gravis
PCNDIDL0063
Limonin
Canonical SMILES: CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
Class: Prenol lipids
Disease: PD
PCNDIDL0064
Linalool
Canonical SMILES: CC(=CCCC(C)(C=C)O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0065
Linalool oxide acetate (pyranoid)
Canonical SMILES: CC(=O)OC1CCC(OC1(C)C)(C)C=C
Class: Oxanes
Disease: AD, PD
PCNDIDL0067
Linalyl anthranilate
Canonical SMILES: CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0068
Linalyl isobutyrate
Canonical SMILES: CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0070
Lindenene
Canonical SMILES: CC1=COC2=C1CC3C(=C)C4CC4C3(C2)C
Class: Naphthofurans
Disease: AD, PD
PCNDIDL0071
Linderene
Canonical SMILES: CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O
Class: Naphthofurans
Disease: AD, PD
PCNDIDL0072
Lindestrene
Canonical SMILES: CC1=COC2=C1CC3C(=C)CC=CC3(C2)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0073
Lindleyin
Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDL0074
Linoleic Acid
Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O
Class: Fatty Acyls
Disease: PD, Epilepsy
PCNDIDL0077
Liquiritigenin
Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
Class: Flavonoids
Disease: PD
PCNDIDL0078
Liquiritin
Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDL0079
Liriodenine
Canonical SMILES: C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
Class: Aporphines
Disease: AD, PD
PCNDIDL0082
l-Menthol
Canonical SMILES: CC1CCC(C(C1)O)C(C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDL0083
L-mimosine
Canonical SMILES: C1=CN(C=C(C1=O)O)CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: PD, Epilepsy
PCNDIDL0085
Lobelanine
Canonical SMILES: CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDL0088
Loganin
Canonical SMILES: CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0090
Lonicerin
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
Class: Flavonoids
Disease: PD, Epilepsy
PCNDIDL0093
Loureirin A
Canonical SMILES: COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)OC
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD
PCNDIDL0095
l-Stepholidine
Canonical SMILES: COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDL0096
L-tryptophanium
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)[NH3+]
Class: Indoles and derivatives
Disease: PD
PCNDIDL0100
Lupeol
Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0103
Lupulone
Canonical SMILES: CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
Class: Vinylogous acids
Disease: AD, PD
PCNDIDL0104
Lutein
Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDL0107
Luteolin-4'-glucoside
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Class: Flavonoids
Disease: PD, Epilepsy
PCNDIDL0108
Luteolin-4'-o-glucoside
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDL0113
Lycopene
Canonical SMILES: CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
Class: Prenol lipids
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDL0115
Lycorine
Canonical SMILES: C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4
Class: Amaryllidaceae alkaloids
Disease: AD, PD
PCNDIDL0116
Lysergol
Canonical SMILES: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO
Class: Ergoline and derivatives
Disease: AD, PD
PCNDIDM0002
Macelignan
Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC
Class: Dibenzylbutane lignans
Disease: AD, PD
PCNDIDM0005
Maesanin
Canonical SMILES: CCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDM0007
Magnocurarine
Canonical SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C
Class: Isoquinolines and derivatives
Disease: PD, Epilepsy
PCNDIDM0008
Magnoflorine
Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C
Class: Aporphines
Disease: AD, PD
PCNDIDM0009
Magnolol
Canonical SMILES: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Meningitis
PCNDIDM0021
Malvidin
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDM0023
Mangiferin
Canonical SMILES: C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDM0026
Martynoside
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDM0029
Matrine
Canonical SMILES: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Class: Lupin alkaloids
Disease: AD, PD, Meningitis
PCNDIDM0031
m-Cresol
Canonical SMILES: CC1=CC(=CC=C1)O
Class: Phenols
Disease: AD, PD, Myasthenia Gravis
PCNDIDM0038
Melanin
Canonical SMILES: CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O
Class: Anthracenes
Disease: AD, PD
PCNDIDM0039
Melatonin
Canonical SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDM0040
Meldenin
Canonical SMILES: CC(=O)OC1C2C(C(=O)CCC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDM0043
Menisporphine
Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=CC(=C(C(=C43)C2=O)OC)OC
Class: Isoaporphines
Disease: AD, PD
PCNDIDM0047
Meperidine
Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
Class: Piperidines
Disease: AD, PD
PCNDIDM0051
Mescaline
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CCN
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0056
Methoxsalen
Canonical SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDM0064
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Canonical SMILES: COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDM0066
methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
Canonical SMILES: COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDM0075
Methyl 2,4-dimethoxy-6-methylbenzoate
Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0077
Methyl 2-ethylhexyl phthalate
Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0079
Methyl 2-hydroxy-3,4-dimethoxybenzoate
Canonical SMILES: COC1=C(C(=C(C=C1)C(=O)OC)O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0081
Methyl 2-pentanoylbenzoate
Canonical SMILES: CCCCC(=O)C1=CC=CC=C1C(=O)OC
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDM0085
Methyl 3-hydroxy-4-methoxybenzoate
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0087
Methyl 4-hydroxyphenylacetate
Canonical SMILES: COC(=O)CC1=CC=C(C=C1)O
Class: Phenols
Disease: AD, PD
PCNDIDM0093
Methyl anthranilate
Canonical SMILES: COC(=O)C1=CC=CC=C1N
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0095
Methyl caffeate
Canonical SMILES: COC(=O)C=CC1=CC(=C(C=C1)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDM0098
Methyl cinnamate
Canonical SMILES: COC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDM0101
Methyl ferulate
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)OC)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDM0105
Methyl isoeugenol
Canonical SMILES: CC=CC1=CC(=C(C=C1)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0112
Methyl phenylacetate
Canonical SMILES: COC(=O)CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0115
Methyl Salicylate
Canonical SMILES: COC(=O)C1=CC=CC=C1O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0119
Methylenetanshinquinone
Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDM0120
Methylephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)N(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0121
Methyleugenol
Canonical SMILES: COC1=C(C=C(C=C1)CC=C)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0122
Methylglyoxal
Canonical SMILES: CC(=O)C=O
Class: Organooxygen compounds
Disease: PD
PCNDIDM0124
Methylisoeugenol
Canonical SMILES: CC=CC1=CC(=C(C=C1)OC)OC
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDM0125
Methylparaben
Canonical SMILES: COC(=O)C1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0128
Miltipolone
Canonical SMILES: CC1=C(C(=O)C=C2C(=C1)C3CC4C2(CCCC4(C)C)CO3)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDM0129
Miltirone
Canonical SMILES: CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
Class: Prenol lipids
Disease: AD, PD
PCNDIDM0133
Mitraphyllic acid
Canonical SMILES: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O)C5=CC=CC=C5NC4=O
Class: Indolizidines
Disease: AD, PD
PCNDIDM0135
Mitrinermine
Canonical SMILES: CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
Class: Indolizidines
Disease: PD, Epilepsy
PCNDIDM0138
Mollugin
Canonical SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
Class: Naphthopyrans
Disease: AD, PD
PCNDIDM0152
Morin
Canonical SMILES: C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDM0153
Morphine
Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
Class: Morphinans
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDM0160
Mulberroside C
Canonical SMILES: CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)OC5C(C(C(CO5)O)O)O)O)O)C
Class: 2-arylbenzofuran flavonoids
Disease: AD, PD
PCNDIDM0169
Myrcene
Canonical SMILES: CC(=CCCC(=C)C=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDM0174
Myricitrin
Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDM0176
Myristicin
Canonical SMILES: COC1=CC(=CC2=C1OCO2)CC=C
Class: Benzodioxoles
Disease: AD, PD
PCNDIDM0179
Myrtillin
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]
Class: Flavonoids
Disease: AD, PD
PCNDIDN0002
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0008
N,N-Diethylbenzylamine
Canonical SMILES: CCN(CC)CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0009
N,N-Dimethyl-5-methoxytryptamine
Canonical SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)OC
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDN0012
N,N-Dimethyl-L-phenylalanine
Canonical SMILES: CN(C)C(CC1=CC=CC=C1)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDN0013
N,N-Dimethyltryptamine
Canonical SMILES: CN(C)CCC1=CNC2=CC=CC=C21
Class: Indoles and derivatives
Disease: PD
PCNDIDN0015
N-[2-(1H-Imidazole-4-yl)ethyl]-3-(3-methoxy-4-hydroxyphenyl)propenamide
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CN=CN2)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDN0018
Nantenine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)OC
Class: Aporphines
Disease: AD, PD
PCNDIDN0024
Naringenin
Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Class: Flavonoids
Disease: PD, Epilepsy, Huntington disease
PCNDIDN0025
Naringin
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDN0027
N-Benzyl-2-phenylethanamine
Canonical SMILES: C1=CC=C(C=C1)CCNCC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0031
Neoandrographolide
Canonical SMILES: CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDN0036
Neoisoliquiritin
Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDN0038
Neoliquiritin
Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
Class: Flavonoids
Disease: AD, PD
PCNDIDN0041
Neopine
Canonical SMILES: CN1CCC23C4C(CC=C2C1CC5=C3C(=C(C=C5)OC)O4)O
Class: Phenanthrenes and derivatives
Disease: PD, Epilepsy
PCNDIDN0049
Neral
Canonical SMILES: CC(=CCCC(=CC=O)C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDN0050
Nerol
Canonical SMILES: CC(=CCCC(=CCO)C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDN0051
Nerolidyl acetate
Canonical SMILES: CC(=CCCC(=CCCC(C)(C=C)OC(=O)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDN0052
Neryl acetate
Canonical SMILES: CC(=CCCC(=CCOC(=O)C)C)C
Class: Fatty Acyls
Disease: AD, PD
PCNDIDN0055
Nevadensin
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Class: Flavonoids
Disease: AD, PD
PCNDIDN0059
Nicotine
Canonical SMILES: CN1CCCC1C2=CN=CC=C2
Class: Pyridines and derivatives
Disease: AD, PD, Encephalitits, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis
PCNDIDN0063
N-Methylanthranilic acid
Canonical SMILES: CNC1=CC=CC=C1C(=O)O
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDN0064
N-Methylflindersine
Canonical SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDN0065
N-Methylhomoveratrylamine
Canonical SMILES: CNCCC1=CC(=C(C=C1)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0068
N-Methyltyramine
Canonical SMILES: CNCCC1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0069
N-Nornuciferine
Canonical SMILES: COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC
Class: Aporphines
Disease: PD, Epilepsy
PCNDIDN0082
Norepinephrine
Canonical SMILES: C1=CC(=C(C=C1C(CN)O)O)O
Class: Phenols
Disease: AD, PD
PCNDIDN0084
Norhyoscyamine
Canonical SMILES: C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3
Class: Tropane alkaloids
Disease: AD, PD
PCNDIDN0085
Norisocorydine
Canonical SMILES: COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
Class: Aporphines
Disease: PD, Epilepsy
PCNDIDN0089
Norlapachol
Canonical SMILES: CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Class: Naphthalenes
Disease: AD, PD
PCNDIDN0090
Norlobelanine
Canonical SMILES: C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDN0092
Nornuciferine
Canonical SMILES: COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC
Class: Aporphines
Disease: AD, PD
PCNDIDN0100
Noscapine
Canonical SMILES: CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Class: Phthalide isoquinolines
Disease: AD, PD
PCNDIDN0102
Notoginsenoside R1
Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
Class: Prenol lipids
Disease: PD
PCNDIDN0106
N-Phenyl-2-naphthylamine
Canonical SMILES: C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2
Class: Naphthalenes
Disease: AD, PD
PCNDIDN0109
Nuciferine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
Class: Aporphines
Disease: AD, PD
PCNDIDN0110
Nyasol
Canonical SMILES: C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Class:
Disease: PD
PCNDIDO0001
Obovatol
Canonical SMILES: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDO0016
Oleanolic Acid
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDO0018
Oleic Acid
Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)O
Class: Fatty Acyls
Disease: AD, PD, Huntington disease
PCNDIDO0021
Oleuropein
Canonical SMILES: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDO0028
O-Nornuciferine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O
Class: Aporphines
Disease: AD, PD
PCNDIDO0029
Orientin
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDO0030
orixalone A
Canonical SMILES: CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDO0038
Oroxylin A
Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
Class: Flavonoids
Disease: AD, PD
PCNDIDO0039
Osthole
Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDO0043
Oxyacanthine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Class:
Disease: AD, PD
PCNDIDO0048
Oxyimperatorin
Canonical SMILES: CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDO0049
Oxymatrine
Canonical SMILES: C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]
Class: Lupin alkaloids
Disease: PD
PCNDIDP0005
Paeoniflorin
Canonical SMILES: CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDP0006
Paeonol
Canonical SMILES: CC(=O)C1=C(C=C(C=C1)OC)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDP0020
Papaverine
Canonical SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDP0023
Parthenium
Canonical SMILES: CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0024
Parthenolide
Canonical SMILES: CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0027
Patuletin
Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDP0030
P-Cresol
Canonical SMILES: CC1=CC=C(C=C1)O
Class: Phenols
Disease: AD, PD
PCNDIDP0031
p-CYMENE
Canonical SMILES: CC1=CC=C(C=C1)C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0032
Pectolinarigenin
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
Class: Flavonoids
Disease: AD, PD
PCNDIDP0034
Pedatisectine F
Canonical SMILES: CC1=CN=CC(=N1)C(C(C(CO)O)O)O
Class: Diazines
Disease: AD, PD
PCNDIDP0036
Pedunculagin
Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Class: Tannins
Disease: AD, PD
PCNDIDP0038
Pelargonidin
Canonical SMILES: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDP0042
Penniclavine
Canonical SMILES: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(CO)O
Class: Ergoline and derivatives
Disease: AD, PD
PCNDIDP0045
Pentyl cinnamate
Canonical SMILES: CCCCCOC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDP0049
Perilla ketone
Canonical SMILES: CC(C)CCC(=O)C1=COC=C1
Class: Organooxygen compounds
Disease: PD
PCNDIDP0056
Peruviol
Canonical SMILES: CC(=CCCC(=CCCC(C)(C=C)O)C)C
Class: Prenol lipids
Disease: PD
PCNDIDP0062
Pharmakon1600-01500346
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Class: Tropane alkaloids
Disease: PD, Epilepsy
PCNDIDP0065
Phaseolinisoflavan
Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDP0068
Phellodenol C
Canonical SMILES: CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)CO
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDP0074
Phenanthro(3,4-d)-1,3-dioxole-5-ethanamine, N,N-dimethyl-
Canonical SMILES: CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2
Class: 6,6a-secoaporphines
Disease: PD
PCNDIDP0075
Phenethyl benzoate
Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0076
Phenethyl isothiocyanate
Canonical SMILES: C1=CC=C(C=C1)CCN=C=S
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDP0079
Phenol
Canonical SMILES: C1=CC=C(C=C1)O
Class: Phenols
Disease: AD, PD
PCNDIDP0083
Phenyl isobutyrate
Canonical SMILES: CC(C)C(=O)OC1=CC=CC=C1
Class: Phenol esters
Disease: AD, PD
PCNDIDP0084
Phenylacetic Acid
Canonical SMILES: C1=CC=C(C=C1)CC(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0085
Phenylacetone
Canonical SMILES: CC(=O)CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0086
Phenylalanine
Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDP0088
Phenylpyruvic acid
Canonical SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0093
Phlorizin
Canonical SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDP0095
Phthalic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0096
Phthalic acid, butyl isohexyl ester
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0099
Phthalide
Canonical SMILES: C1C2=CC=CC=C2C(=O)O1
Class: Isocoumarans
Disease: PD, Epilepsy
PCNDIDP0105
Physovenine
Canonical SMILES: CC12CCOC1N(C3=C2C=C(C=C3)OC(=O)NC)C
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDP0117
Pinguisone
Canonical SMILES: CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0118
Pinocembrin
Canonical SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
Class: Flavonoids
Disease: AD, PD, Meningitis, Multiple sclreosis
PCNDIDP0119
Pinol
Canonical SMILES: CC1=CCC2CC1OC2(C)C
Class: Tetrahydrofurans
Disease: AD, PD
PCNDIDP0124
Piperine
Canonical SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Class:
Disease: AD, PD, Huntington disease, Meningitis, Multiple sclreosis
PCNDIDP0127
Piperlongumine
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDP0128
Pipernonaline
Canonical SMILES: C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3
Class: Benzodioxoles
Disease: AD, PD
PCNDIDP0129
Piperolein B
Canonical SMILES: C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3
Class: Benzodioxoles
Disease: AD, PD
PCNDIDP0132
Piperonylic acid
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)O
Class: Benzodioxoles
Disease: AD, PD
PCNDIDP0138
p-Mentha-1,3,8-triene
Canonical SMILES: CC1=CC=C(CC1)C(=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0139
p-Mentha-1,5-dien-8-ol
Canonical SMILES: CC1=CCC(C=C1)C(C)(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0151
Pramocaine
Canonical SMILES: CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2
Class: Phenol ethers
Disease: AD, PD
PCNDIDP0156
Prehispanolone
Canonical SMILES: CC1C(=O)CC2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0158
Preskimmianine
Canonical SMILES: CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDP0160
Procurcumadiol
Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0161
Procurcumenol
Canonical SMILES: CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0165
Progesterone
Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Class: Steroids and steroid derivatives
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDP0166
Proglobeflowery acid
Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0172
Propiophenone
Canonical SMILES: CCC(=O)C1=CC=CC=C1
Class: Organooxygen compounds
Disease: PD
PCNDIDP0174
Propranolol
Canonical SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Class: Naphthalenes
Disease: AD, PD
PCNDIDP0175
Propyl cinnamate
Canonical SMILES: CCCOC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDP0182
Protoanemonin
Canonical SMILES: C=C1C=CC(=O)O1
Class: Dihydrofurans
Disease: PD, Epilepsy
PCNDIDP0184
Protopine
Canonical SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Class: Protopine alkaloids
Disease: AD, PD
PCNDIDP0187
Prunasin
Canonical SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDP0190
Przewalskin
Canonical SMILES: CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDP0192
Przewalskin C
Canonical SMILES: CC(C)C1=C(C(=C2CC3=CCCC(C3CC(C2=C1)OC)(C)C)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0193
Przewalskin D
Canonical SMILES: CC(C)C1=C(C(=C2C=C3C=CCC(C3CCC2=C1)(C)C)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0194
Przewaquinone A
Canonical SMILES: CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDP0196
Pseudoallococaine
Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDP0199
Pseudoephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)NC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0202
Psoralen
Canonical SMILES: C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
Class: Coumarins and derivatives
Disease: AD, PD, Myasthenia Gravis
PCNDIDP0206
Pterocarpine
Canonical SMILES: COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5
Class: Isoflavonoids
Disease: AD, PD
PCNDIDP0210
Pterosin O
Canonical SMILES: CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
Class: Indanes
Disease: AD, PD
PCNDIDP0212
Pterostilbene
Canonical SMILES: COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC
Class: Stilbenes
Disease: AD, PD, Huntington disease
PCNDIDP0214
Puerarin
Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
Class: Isoflavonoids
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDP0219
Purapuridine
Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDP0220
Purpureine
Canonical SMILES: CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC
Class: Aporphines
Disease: AD, PD
PCNDIDP0225
Pyridoxine
Canonical SMILES: CC1=NC=C(C(=C1O)CO)CO
Class: Pyridines and derivatives
Disease: AD, PD
PCNDIDQ0007
quercetin 3-O-glucuronide
Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDR0009
Renifolin
Canonical SMILES: CC1=CC(=C(C=C1O)CC=C(C)CCC=C(C)CO)OC2C(C(C(C(O2)CO)O)O)O
Class: Organooxygen compounds
Disease: PD
PCNDIDR0014
Resveratrol
Canonical SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Class: Stilbenes
Disease: AD, PD, Huntington disease, Meningitis
PCNDIDR0016
Reticuline
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDR0017
Retinol
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDR0021
Rhamnetin
Canonical SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDR0026
Rhododendrol
Canonical SMILES: CC(CCC1=CC=C(C=C1)O)O
Class: Phenols
Disease: AD, PD
PCNDIDR0027
Rhoeadine
Canonical SMILES: CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3
Class: Rhoeadine alkaloids
Disease: AD, PD
PCNDIDR0033
Robinetin
Canonical SMILES: C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDR0035
Roemerine
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Class: Aporphines
Disease: AD, PD
PCNDIDR0039
Rosmarinic acid
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD, Huntington disease, Myasthenia Gravis
PCNDIDR0043
Rotundine
Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDR0047
Rubschisandrin
Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Class: Tannins
Disease: PD, Epilepsy
PCNDIDR0050
Rutaecarpine
Canonical SMILES: C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4
Class: Indoles and derivatives
Disease: AD, PD, Myasthenia Gravis
PCNDIDR0052
Rutin
Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD, Epilepsy, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDS0003
Safranal
Canonical SMILES: CC1=C(C(CC=C1)(C)C)C=O
Class: Organic oxides
Disease: AD, PD
PCNDIDS0004
Safrole
Canonical SMILES: C=CCC1=CC2=C(C=C1)OCO2
Class: Benzodioxoles
Disease: AD, PD
PCNDIDS0008
Salicin
Canonical SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDS0011
Salicylaldoxime
Canonical SMILES: C1=CC=C(C(=C1)C=NO)O
Class: Phenols
Disease: PD
PCNDIDS0015
Salidroside
Canonical SMILES: C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O
Class: Organooxygen compounds
Disease: AD, PD, Meningitis
PCNDIDS0021
Salsolinol
Canonical SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
Class: Tetrahydroisoquinolines
Disease: AD, PD
PCNDIDS0022
Salutaridine
Canonical SMILES: CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Class: Phenanthrenes and derivatives
Disease: PD, Epilepsy
PCNDIDS0023
Salvianic acid B
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
Class: 2-arylbenzofuran flavonoids
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis, Multiple sclreosis
PCNDIDS0024
Salvianolic acid A
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O
Class: Stilbenes
Disease: AD, PD, Huntington disease
PCNDIDS0026
Salvigenin
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Class: Flavonoids
Disease: AD, PD
PCNDIDS0028
Salviolone
Canonical SMILES: CC1=C(C(=O)C=C2C3=C(C=CC2=C1)C(CCC3)(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDS0036
Sanguinarine
Canonical SMILES: C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDS0040
Santamarine
Canonical SMILES: CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDS0042
Sappanchalcone
Canonical SMILES: COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD
PCNDIDS0044
Sarisan
Canonical SMILES: COC1=CC2=C(C=C1CC=C)OCO2
Class: Benzodioxoles
Disease: AD, PD
PCNDIDS0047
Sauchinone
Canonical SMILES: CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5
Class: Benzopyrans
Disease: AD, PD
PCNDIDS0050
Schisandrin
Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC
Class: Tannins
Disease: AD, PD
PCNDIDS0051
Schisanhenol
Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC
Class: Tannins
Disease: AD, PD
PCNDIDS0052
Schisantherin B
Canonical SMILES: CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
Class: Tannins
Disease: PD, Epilepsy
PCNDIDS0054
Schizandrin
Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC
Class: Tannins
Disease: PD, Epilepsy
PCNDIDS0059
Sciadopitysin
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDS0060
Scoparone
Canonical SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)OC
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDS0061
Scopolamine
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
Class: Hydroxy acids and derivatives
Disease: PD, Epilepsy
PCNDIDS0062
Scopoletin
Canonical SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDS0064
Scutellarein
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDS0067
Secoisolariciresinol
Canonical SMILES: COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O
Class: Dibenzylbutane lignans
Disease: AD, PD, Meningitis
PCNDIDS0075
Semilicoisoflavone B
Canonical SMILES: CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
Class: Isoflavonoids
Disease: AD, PD
PCNDIDS0084
Serotonin
Canonical SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDS0087
Sesamol
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)O
Class: Benzodioxoles
Disease: AD, PD, Meningitis
PCNDIDS0088
Sesamolin
Canonical SMILES: C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
Class: Benzodioxoles
Disease: AD, PD
PCNDIDS0089
Sesamolinol
Canonical SMILES: COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
Class: Phenols
Disease: AD, PD
PCNDIDS0090
Sesibiricin
Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDS0102
Shiromodiol diacetate
Canonical SMILES: CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDS0103
Shogaol
Canonical SMILES: CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD, Huntington disease
PCNDIDS0106
Silandrin
Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
Class: Flavonolignans
Disease: AD, PD
PCNDIDS0107
Silibinin B
Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Class: Flavonolignans
Disease: PD, Epilepsy, Meningitis, Myasthenia Gravis, Multiple sclreosis
PCNDIDS0109
Silybin
Canonical SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Class: Flavonolignans
Disease: PD, Epilepsy
PCNDIDS0111
Sinapaldehyde
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC=O
Class: Phenols
Disease: AD, PD
PCNDIDS0112
Sinapic acid
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDS0113
Sinapyl alcohol
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CCO
Class: Phenols
Disease: AD, PD
PCNDIDS0114
Sinensetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDS0115
Sinoacutine
Canonical SMILES: CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDS0116
Sinomenine
Canonical SMILES: CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC
Class: Morphinans
Disease: AD, PD, Meningitis
PCNDIDS0117
Sitogluside
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDS0119
Skimmianine
Canonical SMILES: COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDS0127
Solanine
Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDS0129
Sophocarpine
Canonical SMILES: C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
Class: Lupin alkaloids
Disease: PD, Meningitis
PCNDIDS0135
Sophoridine
Canonical SMILES: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Class: Lupin alkaloids
Disease: PD, Epilepsy, Meningitis
PCNDIDS0136
Sparassol
Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC)O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDS0137
Sparteine
Canonical SMILES: C1CCN2CC3CC(C2C1)CN4C3CCCC4
Class: Lupin alkaloids
Disease: PD
PCNDIDS0139
Spermidine
Canonical SMILES: C(CCNCCCN)CN
Class: Organonitrogen compounds
Disease: AD, PD
PCNDIDS0140
Spermine
Canonical SMILES: C(CCNCCCN)CNCCCN
Class: Organonitrogen compounds
Disease: AD, PD
PCNDIDS0143
Spinosin
Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDS0147
Squalene
Canonical SMILES: CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDS0149
Stachydrine
Canonical SMILES: C[N+]1(CCCC1C(=O)[O-])C
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDS0151
Stachyurin
Canonical SMILES: C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Class: Tannins
Disease: AD, PD
PCNDIDS0157
Stepharine
Canonical SMILES: COC1=C(C2=C3C(CC24C=CC(=O)C=C4)NCCC3=C1)OC
Class: Proaporphines
Disease: AD, PD
PCNDIDS0163
Stigmasterol
Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDS0165
Strychnine
Canonical SMILES: C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75
Class: Strychnos alkaloids
Disease: AD, PD, Huntington disease
PCNDIDS0166
Stylopine
Canonical SMILES: C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD, Meningitis
PCNDIDS0174
Sugiol
Canonical SMILES: CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDS0175
Sulforaphane
Canonical SMILES: CS(=O)CCCCN=C=S
Class: Sulfoxides
Disease: AD, PD
PCNDIDS0176
Sumatrol
Canonical SMILES: CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDS0178
Swerchirin
Canonical SMILES: COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDS0181
Swertisin
Canonical SMILES: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDS0188
Syringaldehyde
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=O
Class: Phenols
Disease: AD, PD
PCNDIDS0192
Syringin
Canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDT0001
Tabernaemontanine
Canonical SMILES: CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
Class: Vobasan alkaloids
Disease: PD
PCNDIDT0003
Tamarixetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDT0005
Tangeretin
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDT0006
Tanshinaldehyde
Canonical SMILES: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
Class: Prenol lipids
Disease: AD, PD
PCNDIDT0011
Tanshinone IIA
Canonical SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDT0014
Taurine
Canonical SMILES: C(CS(=O)(=O)O)N
Class: Organic sulfonic acids and derivatives
Disease: AD, PD
PCNDIDT0015
Taxifolin
Canonical SMILES: C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDT0017
Tectoridin
Canonical SMILES: COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDT0018
Tectorigenin
Canonical SMILES: COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDT0019
Tembetarine
Canonical SMILES: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C
Class: Isoquinolines and derivatives
Disease: AD, PD
PCNDIDT0020
Tenathan
Canonical SMILES: CNC(=NC)NCC1=CC=CC=C1.OS(=O)(=O)O
Class: Organic sulfuric acids and derivatives
Disease: AD, PD
PCNDIDT0024
Terpinolene
Canonical SMILES: CC1=CCC(=C(C)C)CC1
Class: Prenol lipids
Disease: AD, PD
PCNDIDT0028
tert-Butylurea
Canonical SMILES: CC(C)(C)NC(=O)N
Class: Organic carbonic acids and derivatives
Disease: AD, PD
PCNDIDT0030
Tetracosane
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC
Class: Saturated hydrocarbons
Disease: AD, PD
PCNDIDT0033
Tetrahydroalstonine
Canonical SMILES: CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Class: Yohimbine alkaloids
Disease: AD, PD
PCNDIDT0037
Tetrahydropalmatine
Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
Class: Protoberberine alkaloids and derivatives
Disease: PD, Epilepsy, Huntington disease
PCNDIDT0038
Tetrahydropalmatrubine
Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDT0040
Tetrandrine
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Class:
Disease: AD, PD, Huntington disease, Myasthenia Gravis
PCNDIDT0042
Thalfoetidine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Class:
Disease: AD, PD
PCNDIDT0044
Thaliporphine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC
Class: Aporphines
Disease: PD
PCNDIDT0045
Thalmine
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Class:
Disease: AD, PD
PCNDIDT0049
Theobromine
Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Class: Imidazopyrimidines
Disease: AD, PD
PCNDIDT0059
Thujone
Canonical SMILES: CC1C2CC2(CC1=O)C(C)C
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDT0063
Thymol
Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDT0064
Thymol acetate
Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC(=O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDT0065
Thymonin
Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
Class: Flavonoids
Disease: PD, Epilepsy
PCNDIDT0068
Tigloylgomisin P
Canonical SMILES: CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
Class: Tannins
Disease: AD, PD
PCNDIDT0070
Tocopherols
Canonical SMILES: CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDT0071
Tolazoline
Canonical SMILES: C1CN=C(N1)CC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDT0072
Toluene
Canonical SMILES: CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD, Huntington disease
PCNDIDT0075
Tomentosin
Canonical SMILES: CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2
Class: Prenol lipids
Disease: PD, Epilepsy
PCNDIDT0076
Toosendanin
Canonical SMILES: CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
Class: Prenol lipids
Disease: AD, PD, Huntington disease
PCNDIDT0087
Tremetone
Canonical SMILES: CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDT0091
Trichotomine
Canonical SMILES: C1C(N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)CC(N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O
Class:
Disease: PD, Epilepsy
PCNDIDT0092
Tricin
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDT0093
Tridecane
Canonical SMILES: CCCCCCCCCCCCC
Class: Saturated hydrocarbons
Disease: PD
PCNDIDT0099
Trilobine
Canonical SMILES: CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
Class:
Disease: AD, PD
PCNDIDT0100
Trimethylamine
Canonical SMILES: CN(C)C
Class: Organonitrogen compounds
Disease: AD, PD
PCNDIDT0101
Trimethylhydroquinone
Canonical SMILES: CC1=CC(=C(C(=C1O)C)C)O
Class: Phenols
Disease: AD, PD
PCNDIDT0107
Triptolide
Canonical SMILES: CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
Class: Oxepanes
Disease: AD, PD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDT0118
Tryptamine
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDT0124
Tubocurarine chloride
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
Class: Organooxygen compounds
Disease: PD
PCNDIDT0131
Tyramine
Canonical SMILES: C1=CC(=CC=C1CCN)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDT0132
Tyrosine
Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
Class: Carboxylic acids and derivatives
Disease: PD, Epilepsy
PCNDIDU0002
Umbelliferone
Canonical SMILES: C1=CC(=CC2=C1C=CC(=O)O2)O
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDU0004
Uncarine c
Canonical SMILES: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Class: Indolizidines
Disease: PD, Epilepsy
PCNDIDU0005
Undecane
Canonical SMILES: CCCCCCCCCCC
Class: Saturated hydrocarbons
Disease: PD
PCNDIDU0011
Ursolic Acid
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
Class: Prenol lipids
Disease: AD, PD, Huntington disease, Meningitis
PCNDIDU0014
Uvaol
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO
Class: Prenol lipids
Disease: AD, PD
PCNDIDV0003
Valerophenone
Canonical SMILES: CCCCC(=O)C1=CC=CC=C1
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDV0004
Valine
Canonical SMILES: CC(C)C(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: PD
PCNDIDV0006
Vanillin
Canonical SMILES: COC1=C(C=CC(=C1)C=O)O
Class: Phenols
Disease: AD, PD, Meningitis
PCNDIDV0016
Veraguensin
Canonical SMILES: CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Class: Furanoid lignans
Disease: PD, Epilepsy
PCNDIDV0029
Viquidil
Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(=O)CCC3CCNCC3C=C
Class: Quinolines and derivatives
Disease: AD, PD
PCNDIDV0034
Vitamin E
Canonical SMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
Class: Prenol lipids
Disease: PD, Epilepsy, Huntington disease, Myasthenia Gravis, Multiple sclreosis
PCNDIDV0038
Vitexin
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDV0044
Vulgarin
Canonical SMILES: CC1C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDW0003
Wanepimedoside A
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)C)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDW0004
Wedelolactone
Canonical SMILES: COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O
Class: Isoflavonoids
Disease: AD, PD
PCNDIDW0010
Withaferin A
Canonical SMILES: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
Class: Steroids and steroid derivatives
Disease: AD, PD, Meningitis
PCNDIDW0013
Wogonin
Canonical SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O
Class: Flavonoids
Disease: AD, PD, Meningitis
PCNDIDX0004
Xanthohumol
Canonical SMILES: CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD, Meningitis
PCNDIDX0007
Xanthorrhizol
Canonical SMILES: CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDX0011
Xanthoxylin
Canonical SMILES: CC(=O)C1=C(C=C(C=C1OC)OC)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDX0012
Xuelianlactone
Canonical SMILES: CC1C2C(CC(=C)C3CCC(=C)C3C2OC1=O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDX0013
Xyloidone
Canonical SMILES: CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
Class: Naphthopyrans
Disease: AD, PD
PCNDIDY0007
Yinyanghuo C
Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)C
Class: Flavonoids
Disease: AD, PD
PCNDIDY0009
Yinyanghuo E
Canonical SMILES: CC1(C=CC2=C(O1)C(=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)C
Class: Flavonoids
Disease: AD, PD
PCNDIDY0010
Yohimbine
Canonical SMILES: COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Class: Yohimbine alkaloids
Disease: AD, PD
PCNDIDY0013
Yuanhunine
Canonical SMILES: CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, PD
PCNDIDZ0004
Zerumbone
Canonical SMILES: CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDZ0007
Zingerone
Canonical SMILES: CC(=O)CCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD, Meningitis
PCNDIDZ0008
Zingiberene
Canonical SMILES: CC1=CCC(C=C1)C(C)CCC=C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDZ0011
Zizyphusine
Canonical SMILES: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)O)C
Class: Aporphines
Disease: AD, PD