Showing results for Benzenoids
Total number of hits: 511
Click on results for more details:
PCNDIDOT0024
(-)-Norephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)N
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0028
(-)-Pseudoephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)NC
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDOT0058
(+)-Synephrine
Canonical SMILES: CNCC(C1=CC=C(C=C1)O)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0066
(1,1-Dimethylbutyl)benzene
Canonical SMILES: CCCC(C)(C)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0070
(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
Class: Anthracenes
Disease: AD, Epilepsy
PCNDIDOT0072
(12-Acetyloxy-3,8-dihydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl) acetate
Canonical SMILES: CC(=O)OC1CC23CCNC(C2=C(C1OC(=O)C)OC)C(C4=C3C(=C(C=C4)OC)O)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDOT0095
(1R,4S)-1,4-Dimethyl-1,2,3,4-tetrahydronaphthalene
Canonical SMILES: CC1CCC(C2=CC=CC=C12)C
Class: Tetralins
Disease: AD, Epilepsy
PCNDIDOT0113
(2-Pentylphenyl)methanol
Canonical SMILES: CCCCCC1=CC=CC=C1CO
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0116
(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol
Canonical SMILES: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDOT0140
(2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Canonical SMILES: C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0182
(5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
Canonical SMILES: CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0193
(6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl)methyl benzoate
Canonical SMILES: CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0204
(E)-1,4-bis(4-methylphenyl)-2-butene-1,4-dione
Canonical SMILES: CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C=C2)C
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0208
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one
Canonical SMILES: COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0220
(R)-(+)-1-Phenyl-1-propanol
Canonical SMILES: CCC(C1=CC=CC=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0221
(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
Class: Naphthalenes
Disease: AD
PCNDIDOT0226
(R)-alpha-Isopropenylbenzenemethanol
Canonical SMILES: CC(=C)C(C1=CC=CC=C1)O
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDOT0233
(r)-Mandelic acid
Canonical SMILES: C1=CC=C(C=C1)C(C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0234
(R)-mandelonitrile
Canonical SMILES: C1=CC=C(C=C1)C(C#N)O
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDOT0256
(S)-Isosclerone
Canonical SMILES: C1CC(=O)C2=C(C1O)C=CC=C2O
Class: Tetralins
Disease: AD, PD, Epilepsy
PCNDIDOT0258
(S)-Mandelonitrile
Canonical SMILES: C1=CC=C(C=C1)C(C#N)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0264
(Z)-2-Methyl-2-butenoic acid [(E)-3-(4-acetoxy-3-methoxyphenyl)-2-propenyl] ester
Canonical SMILES: CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
Class: Phenol esters
Disease: AD, Epilepsy
PCNDIDOT0297
[(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
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
PCNDIDOT0313
1-(4-Hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
Canonical SMILES: COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=C2C=CC(=C4)O
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
PCNDIDOT0315
1,1,4,4-Tetraphenyl-2-butyne-1,4-diol
Canonical SMILES: C1=CC=C(C=C1)C(C#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0316
1,1,6-Trimethyltetralin
Canonical SMILES: CC1=CC2=C(C=C1)C(CCC2)(C)C
Class: Tetralins
Disease: AD, PD, Epilepsy
PCNDIDOT0320
1,2,3,4-Tetrahydro-1,6,8-trimethylnaphthalene
Canonical SMILES: CC1CCCC2=CC(=CC(=C12)C)C
Class: Tetralins
Disease: AD, PD, Epilepsy
PCNDIDOT0322
1,2,3-Trimethoxybenzene
Canonical SMILES: COC1=C(C(=CC=C1)OC)OC
Class: Phenol ethers
Disease: AD, Epilepsy
PCNDIDOT0323
1,2,4-Benzenetriol
Canonical SMILES: C1=CC(=C(C=C1O)O)O
Class: Phenols
Disease: Meningitis, Myasthenia Gravis
PCNDIDOT0325
1,2-Dihydro-1,5,8-trimethylnaphthalene
Canonical SMILES: CC1CC=CC2=C(C=CC(=C12)C)C
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0332
1,3,6-Trihydroxy-2-methylanthracene-9,10-dione
Canonical SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Class: Anthracenes
Disease: AD, Epilepsy
PCNDIDOT0333
1,3,8-Trimethylnaphthalene
Canonical SMILES: CC1=C2C(=CC(=CC2=CC=C1)C)C
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0345
1,4-Dihydroxyanthraquinone
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
Class: Anthracenes
Disease: AD, Epilepsy
PCNDIDOT0346
1,4-Dimethoxy-2,3-dimethylbenzene
Canonical SMILES: CC1=C(C=CC(=C1C)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0347
1,5,15-Tri-O-methylmorindol
Canonical SMILES: COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)OC
Class: Anthracenes
Disease: AD, Epilepsy
PCNDIDOT0349
1,5,6-Trimethoxyphenanthrene-2,7-diol
Canonical SMILES: COC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)OC)OC)O)O
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
PCNDIDOT0353
1,6-Dihydroxy-2,4-dimethoxyanthraquinone
Canonical SMILES: COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3)O)O)OC
Class: Anthracenes
Disease: AD, Epilepsy
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
PCNDIDOT0368
1,8-Dimethylnaphthalene
Canonical SMILES: CC1=C2C(=CC=CC2=CC=C1)C
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0375
10-Dehydrogingerdione
Canonical SMILES: CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0376
10-Gingerdione
Canonical SMILES: CCCCCCCCCC(=O)C=C(CCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0387
11-Phenoxyundecanoic acid
Canonical SMILES: C1=CC=C(C=C1)OCCCCCCCCCCC(=O)O
Class: Phenol ethers
Disease: 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
PCNDIDOT0411
1-Ethylnaphthalene
Canonical SMILES: CCC1=CC=CC2=CC=CC=C21
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0413
1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-
Canonical SMILES: CC1CC(=O)C2=C1C=CC=C2O
Class: Indanes
Disease: AD, Epilepsy
PCNDIDOT0414
1H-Inden-1-one, 2-diazo-2,3-dihydro-3-methyl-
Canonical SMILES: CC1C2=CC=CC=C2C(=O)C1=[N+]=[N-]
Class: Indenes and isoindenes
Disease: AD, PD, Epilepsy
PCNDIDOT0421
1-Hydroxy-2-methoxyanthraquinone
Canonical SMILES: COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Class: Anthracenes
Disease: AD, Epilepsy
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
PCNDIDOT0427
1-Methoxynaphthalene
Canonical SMILES: COC1=CC=CC2=CC=CC=C21
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0439
1-Phenyl-1,2-propanedione
Canonical SMILES: CC(=O)C(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0440
1-Phenylnaphthalene
Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0449
2-(2,3,4-Trihydroxyphenyl)acetonitrile
Canonical SMILES: C1=CC(=C(C(=C1CC#N)O)O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
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
PCNDIDOT0458
2-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
Canonical SMILES: CC(C1=CC(=C(C=C1)O)O)(C(=O)O)O
Class: Phenols
Disease: AD, Epilepsy
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
PCNDIDOT0467
2-(4-Hydroxyphenyl)ethyl acetate
Canonical SMILES: CC(=O)OCCC1=CC=C(C=C1)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0468
2-(4-Methylphenyl)propan-2-ol
Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0469
2-(Hydroxymethyl)anthraquinone
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
Class: Anthracenes
Disease: AD, PD, Epilepsy
PCNDIDOT0470
2-(Methoxycarbonyl)benzoic acid
Canonical SMILES: COC(=O)C1=CC=CC=C1C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0481
2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
Canonical SMILES: CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0482
2,2'-Pyridylisatogen tosylate
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0484
2,3,4,6-Tetramethylphenol
Canonical SMILES: CC1=CC(=C(C(=C1C)C)O)C
Class: Phenols
Disease: PD, Epilepsy
PCNDIDOT0485
2,3,4,7-Tetramethoxyphenanthrene
Canonical SMILES: COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
PCNDIDOT0486
2,3,4-Trimethyl-5-phenyloxazolidine
Canonical SMILES: CC1C(OC(N1C)C)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0489
2,3,5,6-Tetramethylphenol
Canonical SMILES: CC1=CC(=C(C(=C1C)O)C)C
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0498
2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC(CO)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0507
2,4,5-Trimethoxybenzaldehyde
Canonical SMILES: COC1=CC(=C(C=C1C=O)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0508
2,4,5-Trimethoxybenzoic acid
Canonical SMILES: COC1=CC(=C(C=C1C(=O)O)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0509
2,4,6-Trimethylanisole
Canonical SMILES: CC1=CC(=C(C(=C1)C)OC)C
Class: Phenol ethers
Disease: AD, PD, Epilepsy
PCNDIDOT0510
2,4,7-Trimethoxy-9,10-dihydrophenanthrene
Canonical SMILES: COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)OC
Class: Phenanthrenes and derivatives
Disease: AD, PD, Epilepsy
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
PCNDIDOT0516
2,4-Dihydroxybenzoic acid
Canonical SMILES: C1=CC(=C(C=C1O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0517
2,4-Dimethoxybenzyl alcohol
Canonical SMILES: COC1=CC(=C(C=C1)CO)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
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
PCNDIDOT0543
2,6-Dihydroxybenzoic acid
Canonical SMILES: C1=CC(=C(C(=C1)O)C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0546
2,6-Dimethoxybenzoic acid
Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0547
2,6-Dimethoxyhydroquinone
Canonical SMILES: COC1=CC(=CC(=C1O)OC)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0548
2,6-Dimethoxyphenol
Canonical SMILES: COC1=C(C(=CC=C1)OC)O
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0551
2,6-Dimethylhydroquinone
Canonical SMILES: CC1=CC(=CC(=C1O)C)O
Class: Phenols
Disease: Epilepsy
PCNDIDOT0552
2,6-Dimethylnaphthalene
Canonical SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0555
2,6-DI-Tert-butylphenol
Canonical SMILES: CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0556
2,6-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,7-dimethyl-
Canonical SMILES: CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
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
PCNDIDOT0573
2-Amino-N-methylbenzamide
Canonical SMILES: CNC(=O)C1=CC=CC=C1N
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0574
2-Anthraquinonecarboxylic acid, 4-hydroxy-
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)C(=O)O)O
Class: Anthracenes
Disease: AD, Epilepsy
PCNDIDOT0587
2-Ethyl-6-methylphenol
Canonical SMILES: CCC1=CC=CC(=C1O)C
Class: Phenols
Disease: PD, Epilepsy
PCNDIDOT0593
2H-Pyran-2-one, 6-[2-(acetyloxy)-4-phenyl-3-butenyl]-5,6-dihydro-
Canonical SMILES: CC(=O)OC(CC1CC=CC(=O)O1)C=CC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: Epilepsy
PCNDIDOT0594
2-Hydroxy-1,4-naphthoquinone
Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
Class: Naphthalenes
Disease: AD, PD, Epilepsy
PCNDIDOT0597
2-Hydroxy-3-methylanthraquinone
Canonical SMILES: CC1=CC2=C(C=C1O)C(=O)C3=CC=CC=C3C2=O
Class: Anthracenes
Disease: AD, PD, Epilepsy
PCNDIDOT0598
2-Hydroxy-4-methoxybenzaldehyde
Canonical SMILES: COC1=CC(=C(C=C1)C=O)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0600
2-Hydroxy-6-(12-phenyldodecyl)benzoic acid
Canonical SMILES: C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0601
2-Hydroxy-6-methoxybenzoic acid
Canonical SMILES: COC1=CC=CC(=C1C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0604
2-Hydroxybenzaldehyde oxime
Canonical SMILES: C1=CC=C(C(=C1)C=NO)O
Class: Phenols
Disease: AD
PCNDIDOT0605
2-Hydroxybenzyl benzoate
Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0611
2-Hydroxyphenethyl alcohol
Canonical SMILES: C1=CC=C(C(=C1)CCO)O
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0612
2-Hydroxyphenylacetic acid
Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0621
2-Isopropylnaphthalene
Canonical SMILES: CC(C)C1=CC2=CC=CC=C2C=C1
Class: Naphthalenes
Disease: AD, PD, Epilepsy
PCNDIDOT0623
2-Methoxy-3-methylanthracene-9,10-dione
Canonical SMILES: CC1=CC2=C(C=C1OC)C(=O)C3=CC=CC=C3C2=O
Class: Anthracenes
Disease: AD, Epilepsy
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
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
PCNDIDOT0633
2-Methyl-1-phenylpropan-2-ol
Canonical SMILES: CC(C)(CC1=CC=CC=C1)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0640
2-Methyl-4-phenylpentane
Canonical SMILES: CC(C)CC(C)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDOT0652
2-Naphthalenecarboxamide, 7-bromo-N-(2-methoxyphenyl)-3-(phosphonooxy)-
Canonical SMILES: COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)OP(=O)(O)O
Class: Naphthalenes
Disease: AD, Epilepsy
PCNDIDOT0654
2-Nitrobenzoic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0661
2-Phenyl-2-butenal
Canonical SMILES: CC=C(C=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0663
2-Phenylethanol
Canonical SMILES: C1=CC=C(C=C1)CCO
Class: Benzene and substituted derivatives
Disease: Epilepsy
PCNDIDOT0666
2-Phenyltetradecane
Canonical SMILES: CCCCCCCCCCCCC(C)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0668
2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-
Canonical SMILES: COC1=C(C=CC(=C1)C=CC=O)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0671
2-tert-Butyl-4-methoxyphenol
Canonical SMILES: CC(C)(C)C1=C(C=CC(=C1)OC)O
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0672
2-tert-Butyltoluene
Canonical SMILES: CC1=CC=CC=C1C(C)(C)C
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0685
3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropyl benzoate
Canonical SMILES: COC1=C(C=CC(=C1)CC(=O)COC(=O)C2=CC=CC=C2)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0687
3-(4-Hydroxyphenyl)propionitrile
Canonical SMILES: C1=CC(=CC=C1CCC#N)O
Class: Phenols
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
PCNDIDOT0714
3,4-Dihydroxybenzoate
Canonical SMILES: C1=CC(=C(C=C1C(=O)O)O)[O-]
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0715
3,4-Dihydroxybenzoic acid
Canonical SMILES: C1=CC(=C(C=C1C(=O)O)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0716
3,4-Dimethoxybenzaldehyde
Canonical SMILES: COC1=C(C=C(C=C1)C=O)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0717
3,4-Dimethoxybenzoic acid
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0718
3,4-Dimethoxyphenol
Canonical SMILES: COC1=C(C=C(C=C1)O)OC
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0719
3,4-Dimethoxytoluene
Canonical SMILES: CC1=CC(=C(C=C1)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0722
3,5-Diformyl-2,4-dihydroxy-6-methylbenzoic acid
Canonical SMILES: CC1=C(C(=C(C(=C1C(=O)O)O)C=O)O)C=O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0725
3,5-Dihydroxy-4-methoxybenzoic acid
Canonical SMILES: COC1=C(C=C(C=C1O)C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0727
3,5-Dihydroxybenzoic acid
Canonical SMILES: C1=C(C=C(C=C1O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0728
3,5-Dimethoxytoluene
Canonical SMILES: CC1=CC(=CC(=C1)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0729
3,5-Dimethyl-4-methoxybenzoic acid
Canonical SMILES: CC1=CC(=CC(=C1OC)C)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0730
3,5-Dimethylbenzaldehyde
Canonical SMILES: CC1=CC(=CC(=C1)C=O)C
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0733
3,6-Dimethylphenanthrene
Canonical SMILES: CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
PCNDIDOT0756
3-Ethoxy-4,5-dihydroxy-benzoic acid
Canonical SMILES: CCOC1=CC(=CC(=C1O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0757
3-Ethoxy-4-methoxybenzoic acid
Canonical SMILES: CCOC1=C(C=CC(=C1)C(=O)O)OC
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0758
3-Ethoxy-4-methoxyphenol
Canonical SMILES: CCOC1=C(C=CC(=C1)O)OC
Class: Phenols
Disease: AD, PD, Epilepsy
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
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
PCNDIDOT0783
3-Methoxytyramine-betaxanthin
Canonical SMILES: COC1=C(C=CC(=C1)CCN=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0804
3-Phenyldecane
Canonical SMILES: CCCCCCCC(CC)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0805
3-Phenylhexane
Canonical SMILES: CCCC(CC)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0810
4-(3-Oxobutyl)phenyl acetate
Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)OC(=O)C
Class: Phenol esters
Disease: AD, PD, Epilepsy
PCNDIDOT0811
4-(4-Ethylphenyl)benzoic acid
Canonical SMILES: CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
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
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
PCNDIDOT0853
4-Hydroxy-2-methoxybenzoic acid
Canonical SMILES: COC1=C(C=CC(=C1)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0855
4-Hydroxy-3-methoxycinnamaldehyde
Canonical SMILES: COC1=C(C=CC(=C1)C=CC=O)O
Class: Phenols
Disease: PD
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
PCNDIDOT0873
4-Methoxybenzaldehyde
Canonical SMILES: COC1=CC=C(C=C1)C=O
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDOT0874
4-Methoxybenzoic acid
Canonical SMILES: COC1=CC=C(C=C1)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0878
4-Methoxyphenylacetone
Canonical SMILES: CC(=O)CC1=CC=C(C=C1)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0882
4-Methylphenanthrene
Canonical SMILES: CC1=C2C(=CC=C1)C=CC3=CC=CC=C32
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
PCNDIDOT0883
4-Methylphenetole
Canonical SMILES: CCOC1=CC=C(C=C1)C
Class: Phenol ethers
Disease: PD, Epilepsy
PCNDIDOT0886
4-Propenyl-2,6-dimethoxyphenol
Canonical SMILES: CC=CC1=CC(=C(C(=C1)OC)O)OC
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0887
4-sec-Butylphenol
Canonical SMILES: CCC(C)C1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDOT0888
4-tert-Butylanisole
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OC
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0889
4-tert-Butylcatechol
Canonical SMILES: CC(C)(C)C1=CC(=C(C=C1)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD, Epilepsy
PCNDIDOT0890
4-tert-Butylphenol
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0891
4-tert-Butylthiophenol
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
PCNDIDOT0894
5-(2-Hydroxyethyl)-2-methoxyphenol
Canonical SMILES: COC1=C(C=C(C=C1)CCO)O
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0931
5,8-Dihydroxy-1,4-naphthoquinone
Canonical SMILES: C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
Class: Naphthalenes
Disease: AD, Epilepsy
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
PCNDIDOT0943
5-Ethenyl-1-methylphenanthrene-2,7-diol
Canonical SMILES: CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O
Class: Phenanthrenes and derivatives
Disease: AD, Epilepsy
PCNDIDOT0944
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Canonical SMILES: CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: AD
PCNDIDOT0945
5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one
Canonical SMILES: CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: AD, PD, Epilepsy
PCNDIDOT0968
5-Pentadecylresorcinol
Canonical SMILES: CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
Class: Phenols
Disease: AD, Epilepsy
PCNDIDOT0969
5-Phenyl-7-methyl-6H-1,4-diazepine-2,3-dicarbonitrile
Canonical SMILES: CC1=NC(=C(N=C(C1)C2=CC=CC=C2)C#N)C#N
Class: Benzene and substituted derivatives
Disease: AD, Epilepsy
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
PCNDIDOT1000
6-Isopropyl-1,4-dimethylnaphthalene
Canonical SMILES: CC1=C2C=CC(=CC2=C(C=C1)C)C(C)C
Class: Naphthalenes
Disease: AD
PCNDIDOT1011
7,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one
Canonical SMILES: CC1CCC(=O)C2=C1C(=CC(=C2O)O)C
Class: Tetralins
Disease: AD
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
PCNDIDOT1039
8-Hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione
Canonical SMILES: CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O
Class: Anthracenes
Disease: AD
PCNDIDOT1041
8-Hydroxy-9,10-diisobutyryloxythymol
Canonical SMILES: CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)O
Class: Phenols
Disease: AD
PCNDIDOT1052
9(10H)-Phenanthrenone
Canonical SMILES: C1C2=CC=CC=C2C3=CC=CC=C3C1=O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDOT1053
9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-
Canonical SMILES: COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O
Class: Anthracenes
Disease: AD
PCNDIDOT1054
9,10-Anthracenediyl-bis(methylene)dimalonic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O
Class: Anthracenes
Disease: AD
PCNDIDOT1055
9,10-Dihydrophenanthrene
Canonical SMILES: C1CC2=CC=CC=C2C3=CC=CC=C31
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDOT1056
9,10-Dioxo-9,10-dihydroanthracene-2-carbaldehyde
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C=O
Class: Anthracenes
Disease: AD, PD
PCNDIDOT1064
9-Ethoxyaristolactone
Canonical SMILES: CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)O2)OCO5
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDOT1076
9-Methylene-9H-fluorene
Canonical SMILES: C=C1C2=CC=CC=C2C3=CC=CC=C13
Class: Fluorenes
Disease: AD
PCNDIDOT1077
9-Methylphenanthrene
Canonical SMILES: CC1=CC2=CC=CC=C2C3=CC=CC=C13
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0007
Acenaphthene
Canonical SMILES: C1CC2=CC=CC3=C2C1=CC=C3
Class: Naphthalenes
Disease: AD
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
PCNDIDA0020
Acetyleugenol
Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Class: Phenol esters
Disease: AD, PD
PCNDIDA0041
Aklavinone
Canonical SMILES: CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O
Class: Naphthacenes
Disease: AD
PCNDIDA0049
Alizarin
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Class: Anthracenes
Disease: AD, PD
PCNDIDA0050
Alizarin 1-methyl ether
Canonical SMILES: COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
Class: Anthracenes
Disease: AD
PCNDIDA0051
Alkannan
Canonical SMILES: CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Class: Naphthalenes
Disease: AD
PCNDIDA0052
Alkannin beta,beta-dimethylacrylate
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Class: Naphthalenes
Disease: AD
PCNDIDA0062
Allyl benzoate
Canonical SMILES: C=CCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0067
Allyl phenyl ether
Canonical SMILES: C=CCOC1=CC=CC=C1
Class: Phenol ethers
Disease: PD
PCNDIDA0069
Aloe-emodin
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
Class: Anthracenes
Disease: AD
PCNDIDA0073
alpha,alpha-Dimethylphenethyl formate
Canonical SMILES: CC(C)(CC1=CC=CC=C1)OC=O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0078
alpha-Asarone
Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC
Class: Phenol ethers
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
PCNDIDA0099
alpha-Methyl-n-butylshikonin
Canonical SMILES: CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O
Class: Naphthalenes
Disease: AD
PCNDIDA0122
Amurensine
Canonical SMILES: CN1CC2C3=CC(=C(C=C3CC1C4=CC5=C(C=C24)OCO5)OC)O
Class: Dibenzocycloheptenes
Disease: Epilepsy
PCNDIDA0123
Amurine
Canonical SMILES: CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC
Class: Phenanthrenes and derivatives
Disease: Epilepsy
PCNDIDA0126
Anacardic acid
Canonical SMILES: CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0136
Anethole
Canonical SMILES: CC=CC1=CC=C(C=C1)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDA0143
Aniline
Canonical SMILES: C1=CC=C(C=C1)N
Class: Benzene and substituted derivatives
Disease: Meningitis
PCNDIDA0145
Anisole
Canonical SMILES: COC1=CC=CC=C1
Class: Phenol ethers
Disease: AD
PCNDIDA0149
Anthralin
Canonical SMILES: C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
Class: Anthracenes
Disease: AD
PCNDIDA0150
Anthranilic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0151
Anthraquinone
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Class: Anthracenes
Disease: AD
PCNDIDA0160
Aponorhyoscine
Canonical SMILES: C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0161
Aposcopolamin
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0176
Ariskanin A
Canonical SMILES: COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0179
Aristolochic acid
Canonical SMILES: COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0180
Aristolochic acid d
Canonical SMILES: COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0181
Aristolochic acid II
Canonical SMILES: C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0216
Aspirin
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0229
Atropaldehyde
Canonical SMILES: C=C(C=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDA0235
Aurantio-obtusin
Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
Class: Anthracenes
Disease: AD
PCNDIDA0240
Aurin
Canonical SMILES: C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDB0020
Benzene, 1-butyl-4-methoxy-
Canonical SMILES: CCCCC1=CC=C(C=C1)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDB0027
Benzoic Acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0028
Benzophenone
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0036
Benzyl 2,6-dimethoxybenzoate
Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0037
Benzyl 2-hydroxy-6-methoxybenzoate
Canonical SMILES: COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0038
Benzyl Alcohol
Canonical SMILES: C1=CC=C(C=C1)CO
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0039
Benzyl Benzoate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0041
Benzyl isovalerate
Canonical SMILES: CC(C)CC(=O)OCC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0042
Benzyl salicylate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0043
Benzyl thiocyanate
Canonical SMILES: C1=CC=C(C=C1)CSC#N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0044
Benzylideneacetone
Canonical SMILES: CC(=O)C=CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDB0055
beta-Acetoxyisovalerylshikonin
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C
Class: Naphthalenes
Disease: AD
PCNDIDB0060
beta-Asarone
Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC
Class: Phenol ethers
Disease: PD
PCNDIDB0097
Bethanidine
Canonical SMILES: CNC(=NC)NCC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0113
Biphenyl
Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0122
Blespirol
Canonical SMILES: COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)C45CCC6=C5C=CC(=C6)O)C=C(C=C3)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDB0123
Blestrin B
Canonical SMILES: COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDB0133
Brazilein
Canonical SMILES: C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O
Class: Indanes
Disease: 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
PCNDIDC0001
C.I. Natural Red 20
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
Class: Naphthalenes
Disease: AD, Huntington disease, Meningitis
PCNDIDC0025
Candicine
Canonical SMILES: C[N+](C)(C)CCC1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDC0028
Cannabidiolic acid
Canonical SMILES: CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O
Class: Benzene and substituted derivatives
Disease: Epilepsy
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
PCNDIDC0041
Capsaicinol
Canonical SMILES: CC(C)C(C=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: AD
PCNDIDC0047
Carbamic acid, (methylenedi-4,1-phenylene)bis-, dimethyl ester
Canonical SMILES: COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDC0051
Cardanol monoene
Canonical SMILES: CCCCCCC=CCCCCCCCC1=CC(=CC=C1)O
Class: Phenols
Disease: AD
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
PCNDIDC0082
Cearoin
Canonical SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDC0112
Chitranone
Canonical SMILES: CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Class: Naphthalenes
Disease: AD
PCNDIDC0122
Chrysoobtusin
Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC
Class: Anthracenes
Disease: AD
PCNDIDC0123
Chrysophanein
Canonical SMILES: CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
Class: Anthracenes
Disease: AD
PCNDIDC0124
Chrysophanol
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Class: Anthracenes
Disease: AD
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
PCNDIDC0216
Coelogin
Canonical SMILES: COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
Class: Phenanthrenes and derivatives
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
PCNDIDC0237
Copper salicylate
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)O)O.[Cu]
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0012
Danthron
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Class: Anthracenes
Disease: AD, PD
PCNDIDD0070
Denudanolide B
Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC
Class: Phenols
Disease: AD
PCNDIDD0071
Denudanolide C
Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C=C3)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDD0072
Denudanolide D
Canonical SMILES: CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDD0082
Deoxyshikonin
Canonical SMILES: CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
Class: Naphthalenes
Disease: AD
PCNDIDD0087
Dextroamphetamine
Canonical SMILES: CC(CC1=CC=CC=C1)N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0096
Dianthramine
Canonical SMILES: C1=CC(=C(C=C1O)NC2=C(C=CC(=C2)O)C(=O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDD0112
Dicyclohexylphenylphosphine
Canonical SMILES: C1CCC(CC1)P(C2CCCCC2)C3=CC=CC=C3
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0116
Diethyl Phthalate
Canonical SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0118
Diethylene glycol dibenzoate
Canonical SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDD0143
Diisobutyl phthalate
Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0145
Dimethoxyallylbenzene
Canonical SMILES: COC(=CCC1=CC=CC=C1)OC
Class: Benzene and substituted derivatives
Disease: Epilepsy
PCNDIDD0147
Dimethyl Phthalate
Canonical SMILES: COC(=O)C1=CC=CC=C1C(=O)OC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0150
Dioctyl phthalate
Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0158
Diphenylamine
Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0159
Diphenylcyclopropenone
Canonical SMILES: C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDD0174
Dodecyl gallate
Canonical SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDD0175
Dopamine
Canonical SMILES: C1=CC(=C(C=C1CCN)O)O
Class: Phenols
Disease: AD, PD
PCNDIDE0012
Elemicin
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC=C
Class: Phenol ethers
Disease: AD, PD
PCNDIDE0021
Emodin
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Class: Anthracenes
Disease: AD, PD, Meningitis
PCNDIDE0022
Emodin-8-glucoside
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
Class: Anthracenes
Disease: AD
PCNDIDE0028
Ephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)NC
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDE0041
Epinephrine
Canonical SMILES: CNCC(C1=CC(=C(C=C1)O)O)O
Class: Phenols
Disease: AD
PCNDIDE0070
Estragole
Canonical SMILES: COC1=CC=C(C=C1)CC=C
Class: Phenol ethers
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
PCNDIDE0090
Ethyl gallate
Canonical SMILES: CCOC(=O)C1=CC(=C(C(=C1)O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDE0098
Ethyl vanillate
Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0100
Ethylparaben
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDE0108
Eugenol
Canonical SMILES: COC1=C(C=CC(=C1)CC=C)O
Class: Phenols
Disease: AD, Huntington disease, Meningitis
PCNDIDE0118
Euphorbetin
Canonical SMILES: C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDE0123
Evodiamide
Canonical SMILES: CNC1=CC=CC=C1C(=O)N(C)CCC2=CNC3=CC=CC=C32
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDF0005
Fallacinol
Canonical SMILES: COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
Class: Anthracenes
Disease: AD
PCNDIDF0016
Feroxidin
Canonical SMILES: CC1CC(CC2=C1C(=CC(=C2)O)O)O
Class: Tetralins
Disease: AD, PD
PCNDIDF0025
Flavanthrinin
Canonical SMILES: COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDF0026
Flavidin
Canonical SMILES: C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDF0033
Fluorene
Canonical SMILES: C1C2=CC=CC=C2C3=CC=CC=C31
Class: Fluorenes
Disease: AD
PCNDIDF0035
Foeniculin, (E)-
Canonical SMILES: CC=CC1=CC=C(C=C1)OCC=C(C)C
Class: Phenol ethers
Disease: AD
PCNDIDF0046
Frangulin B
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O
Class: Anthracenes
Disease: AD
PCNDIDF0056
Fumariline
Canonical SMILES: CN1CCC2=CC3=C(C=C2C14CC5=C(C4=O)C6=C(C=C5)OCO6)OCO3
Class: Indanes
Disease: Epilepsy
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
PCNDIDG0067
Gingerdiol
Canonical SMILES: CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O
Class: Phenols
Disease: AD
PCNDIDG0068
Gingerdione
Canonical SMILES: CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD
PCNDIDG0071
Gingerol
Canonical SMILES: CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Class: Phenols
Disease: PD
PCNDIDG0073
Ginkgolic acid
Canonical SMILES: CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDG0145
Grevillol
Canonical SMILES: CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
Class: Phenols
Disease: AD
PCNDIDH0001
Haemocorin
Canonical SMILES: COC1=C(C2=C3C(=C1)C=C(C(=O)C3=C(C=C2)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
Class: Naphthalenes
Disease: AD
PCNDIDH0002
Hamamelofuranose 2'5'-digallate
Canonical SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDH0033
Himandrine
Canonical SMILES: CC1CCC2C3N1C45C6CCCC(C6C(C(=C4C2(CC5C3)O)C(=O)OC)OC(=O)C7=CC=CC=C7)OC
Class: Benzene and substituted derivatives
Disease: Epilepsy
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
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
PCNDIDI0027
Iriflophenone
Canonical SMILES: C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDI0048
Isobutyl benzoate
Canonical SMILES: CC(C)COC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDI0053
Isobutyrylshikonin
Canonical SMILES: CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Class: Naphthalenes
Disease: AD, Meningitis
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
PCNDIDI0085
Isolapachol
Canonical SMILES: CC(C)C=CC1=C(C2=CC=CC=C2C(=O)C1=O)O
Class: Naphthalenes
Disease: AD, PD
PCNDIDI0096
Isopentyl benzoate
Canonical SMILES: CC(C)CCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDI0098
Isophthalate
Canonical SMILES: C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDI0103
Isoplumbagin
Canonical SMILES: CC1=CC(=O)C2=C(C1=O)C(=CC=C2)O
Class: Naphthalenes
Disease: AD
PCNDIDI0127
Isotanshinone II
Canonical SMILES: CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDI0133
Isotorachrysone
Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O
Class: Naphthalenes
Disease: AD
PCNDIDI0138
Isovanillin
Canonical SMILES: COC1=C(C=C(C=C1)C=O)O
Class: Phenols
Disease: AD
PCNDIDJ0011
Juglone
Canonical SMILES: C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Class: Naphthalenes
Disease: AD, PD
PCNDIDK0003
Kadsurenin K
Canonical SMILES: CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC
Class: Phenols
Disease: AD
PCNDIDL0005
Laccaic acid D
Canonical SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
Class: Anthracenes
Disease: AD
PCNDIDL0009
Lactucopicrin
Canonical SMILES: CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
Class: Phenols
Disease: AD
PCNDIDL0014
Lapachol
Canonical SMILES: CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Class: Naphthalenes
Disease: AD, PD
PCNDIDL0034
Letrozole
Canonical SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDL0039
Levamfetamine
Canonical SMILES: CC(CC1=CC=CC=C1)N
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDL0055
Lidocaine
Canonical SMILES: CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDL0057
Lignin
Canonical SMILES: CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]
Class: Naphthalenes
Disease: AD
PCNDIDL0081
Lithospermidin B
Canonical SMILES: CC(C)CC(=O)OC(C=CC(C)(C)O)C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
Class: Naphthalenes
Disease: AD
PCNDIDL0097
Lucidin ethyl ether
Canonical SMILES: CCOCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Class: Anthracenes
Disease: AD
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
PCNDIDM0024
Margaspidin
Canonical SMILES: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)CCC)O)C)OC)O)C)O
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDM0051
Mescaline
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CCN
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0053
Metacetamol
Canonical SMILES: CC(=O)NC1=CC(=CC=C1)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0072
Methyl 2-(aminomethyl)benzoate Hydrochloride
Canonical SMILES: COC(=O)C1=CC=CC=C1CN.Cl
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0073
Methyl 2-(methylamino)benzoate
Canonical SMILES: CNC1=CC=CC=C1C(=O)OC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0074
Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Canonical SMILES: CC1=CC(=C(C(=C1C(=O)OC)O)C)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0075
Methyl 2,4-dimethoxy-6-methylbenzoate
Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
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
PCNDIDM0083
Methyl 3,4-dihydroxybenzoate
Canonical SMILES: COC(=O)C1=CC(=C(C=C1)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0084
Methyl 3,4-dimethoxybenzoate
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)OC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0085
Methyl 3-hydroxy-4-methoxybenzoate
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)O
Class: Benzene and substituted derivatives
Disease: AD, PD
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
PCNDIDM0102
Methyl gallate
Canonical SMILES: COC(=O)C1=CC(=C(C(=C1)O)O)O
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDM0120
Methylephedrine
Canonical SMILES: CC(C(C1=CC=CC=C1)O)N(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0121
Methyleugenol
Canonical SMILES: COC1=C(C=C(C=C1)CC=C)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDM0123
Methylhydroquinone
Canonical SMILES: CC1=C(C=CC(=C1)O)O
Class: Phenols
Disease: AD
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
PCNDIDM0139
Monachosorin A
Canonical SMILES: CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2
Class: Indanes
Disease: AD
PCNDIDM0140
Monobutyl phthalate
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDM0156
Moupinamide
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
Class: Phenols
Disease: AD
PCNDIDM0167
m-Xylene
Canonical SMILES: CC1=CC(=CC=C1)C
Class: Benzene and substituted derivatives
Disease: Meningitis
PCNDIDN0002
N-(2,5-dimethoxyphenyl)-4-methoxybenzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)OC)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0003
N-(3,4-dihydroxyphenethyl)cinnamamide
Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)NCCC2=CC(=C(C=C2)O)O
Class: Phenols
Disease: AD
PCNDIDN0008
N,N-Diethylbenzylamine
Canonical SMILES: CCN(CC)CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0010
N,N-Dimethylbenzylamine
Canonical SMILES: CN(C)CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDN0019
Naphthalene
Canonical SMILES: C1=CC=C2C=CC=CC2=C1
Class: Naphthalenes
Disease: AD
PCNDIDN0027
N-Benzyl-2-phenylethanamine
Canonical SMILES: C1=CC=C(C=C1)CCNCC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDN0041
Neopine
Canonical SMILES: CN1CCC23C4C(CC=C2C1CC5=C3C(=C(C=C5)OC)O4)O
Class: Phenanthrenes and derivatives
Disease: PD, Epilepsy
PCNDIDN0054
Nesodine
Canonical SMILES: COC1=C(C2=C(C=C1)C3CC(CC4C3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC
Class: Phenol ethers
Disease: AD
PCNDIDN0063
N-Methylanthranilic acid
Canonical SMILES: CNC1=CC=CC=C1C(=O)O
Class: Benzene and substituted derivatives
Disease: 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
PCNDIDN0080
Nordamnacanthal
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Class: Anthracenes
Disease: AD
PCNDIDN0082
Norepinephrine
Canonical SMILES: C1=CC(=C(C=C1C(CN)O)O)O
Class: Phenols
Disease: AD, PD
PCNDIDN0089
Norlapachol
Canonical SMILES: CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Class: Naphthalenes
Disease: AD, PD
PCNDIDN0105
N-Phenyl-1-naphthylamine
Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32
Class: Naphthalenes
Disease: AD
PCNDIDN0106
N-Phenyl-2-naphthylamine
Canonical SMILES: C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2
Class: Naphthalenes
Disease: AD, PD
PCNDIDO0001
Obovatol
Canonical SMILES: C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDO0002
Obtusifolin 2-glucoside
Canonical SMILES: CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O
Class: Anthracenes
Disease: AD
PCNDIDO0003
Obtusin
Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O
Class: Anthracenes
Disease: AD
PCNDIDO0005
o-Cresol
Canonical SMILES: CC1=CC=CC=C1O
Class: Phenols
Disease: AD
PCNDIDO0010
Octyl gallate
Canonical SMILES: CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDO0014
Oleacein
Canonical SMILES: CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O
Class: Phenols
Disease: AD
PCNDIDO0022
Olivetol
Canonical SMILES: CCCCCC1=CC(=CC(=C1)O)O
Class: Phenols
Disease: AD
PCNDIDO0025
Onitin
Canonical SMILES: CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
Class: Indanes
Disease: Epilepsy
PCNDIDP0001
p,p-Bis(1-aziridinyl)-N-(p-tolyl)phosphinic amide
Canonical SMILES: CC1=CC=C(C=C1)NP(=O)(N2CC2)N3CC3
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0030
P-Cresol
Canonical SMILES: CC1=CC=C(C=C1)O
Class: Phenols
Disease: AD, PD
PCNDIDP0072
Phenanthrene
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C32
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDP0075
Phenethyl benzoate
Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0076
Phenethyl isothiocyanate
Canonical SMILES: C1=CC=C(C=C1)CCN=C=S
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDP0078
Phenethylamine
Canonical SMILES: C1=CC=C(C=C1)CCN
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0079
Phenol
Canonical SMILES: C1=CC=C(C=C1)O
Class: Phenols
Disease: AD, PD
PCNDIDP0080
Phenol, 2-methoxy(2-propenyl)-
Canonical SMILES: COC1=C(C=CC=C1O)CC=C
Class: Phenols
Disease: AD
PCNDIDP0081
Phenyl acetate
Canonical SMILES: CC(=O)OC1=CC=CC=C1
Class: Phenol esters
Disease: Myasthenia Gravis
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
PCNDIDP0087
Phenylpropiolic acid
Canonical SMILES: C1=CC=C(C=C1)C#CC(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0088
Phenylpyruvic acid
Canonical SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0094
Phloroglucinol
Canonical SMILES: C1=C(C=C(C=C1O)O)O
Class: Phenols
Disease: Epilepsy
PCNDIDP0095
Phthalic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0096
Phthalic acid, butyl isohexyl ester
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDP0097
Phthalic acid, isobutyl octyl ester
Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0098
Phthalic acid, isobutyl undecyl ester
Canonical SMILES: CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Class: Benzene and substituted derivatives
Disease: Epilepsy
PCNDIDP0101
Physcion
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
Class: Anthracenes
Disease: AD
PCNDIDP0102
Physcion 8-glucoside
Canonical SMILES: CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC
Class: Anthracenes
Disease: AD
PCNDIDP0123
Piperenol B
Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2(C=CC(C(C2O)O)OC(=O)C3=CC=CC=C3)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0126
Piperitylhonokiol
Canonical SMILES: CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0130
Piperolide
Canonical SMILES: COC1=CC(=O)OC1=C(C=CC2=CC=CC=C2)OC
Class: Benzene and substituted derivatives
Disease: Epilepsy
PCNDIDP0135
Plumbagin
Canonical SMILES: CC1=CC(=O)C2=C(C1=O)C=CC=C2O
Class: Naphthalenes
Disease: AD
PCNDIDP0151
Pramocaine
Canonical SMILES: CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2
Class: Phenol ethers
Disease: AD, PD
PCNDIDP0154
Precatorine
Canonical SMILES: C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD
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
PCNDIDP0169
Propanedinitrile, (1-methylethenyl)(phenylmethyl)-
Canonical SMILES: CC(=C)C(CC1=CC=CC=C1)(C#N)C#N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0171
Propionylshikonin
Canonical SMILES: CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Class: Naphthalenes
Disease: AD
PCNDIDP0173
Propoxur
Canonical SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
Class: Phenol ethers
Disease: AD
PCNDIDP0174
Propranolol
Canonical SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Class: Naphthalenes
Disease: AD, PD
PCNDIDP0176
Propyl gallate
Canonical SMILES: CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0190
Przewalskin
Canonical SMILES: CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
Class: Phenanthrenes and derivatives
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
PCNDIDP0208
Pterosin B
Canonical SMILES: CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
Class: Indanes
Disease: AD
PCNDIDP0209
Pterosin C
Canonical SMILES: CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O
Class: Indanes
Disease: AD
PCNDIDP0210
Pterosin O
Canonical SMILES: CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC)C
Class: Indanes
Disease: AD, PD
PCNDIDP0211
pterosin S
Canonical SMILES: CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O
Class: Indanes
Disease: AD
PCNDIDP0216
Pulmatin
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)CO)O)O)O
Class: Anthracenes
Disease: AD
PCNDIDP0221
Purpurin
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
Class: Anthracenes
Disease: AD
PCNDIDP0222
p-Xylene
Canonical SMILES: CC1=CC=C(C=C1)C
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDP0227
Pyrogallol
Canonical SMILES: C1=CC(=C(C(=C1)O)O)O
Class: Phenols
Disease: AD
PCNDIDQ0012
Questin
Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
Class: Anthracenes
Disease: AD
PCNDIDQ0013
Questinol
Canonical SMILES: COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3O)CO)O
Class: Anthracenes
Disease: AD
PCNDIDR0013
Resorcinol
Canonical SMILES: C1=CC(=CC(=C1)O)O
Class: Phenols
Disease: AD
PCNDIDR0025
Rhein
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O
Class: Anthracenes
Disease: AD, Meningitis
PCNDIDR0026
Rhododendrol
Canonical SMILES: CC(CCC1=CC=C(C=C1)O)O
Class: Phenols
Disease: AD, PD
PCNDIDR0046
Rubroflavin
Canonical SMILES: CSC1=C(C(=CC(=C1)O)S(=O)C)N=NC(=O)N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDS0009
Salicyl alcohol
Canonical SMILES: C1=CC=C(C(=C1)CO)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDS0011
Salicylaldoxime
Canonical SMILES: C1=CC=C(C(=C1)C=NO)O
Class: Phenols
Disease: PD
PCNDIDS0012
Salicylamide
Canonical SMILES: C1=CC=C(C(=C1)C(=O)N)O
Class: Phenols
Disease: AD
PCNDIDS0013
Salicylate
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)[O-]
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDS0014
Salicylic Acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDS0022
Salutaridine
Canonical SMILES: CN1CCC23C=C(C(=O)C=C2C1CC4=C3C(=C(C=C4)OC)O)OC
Class: Phenanthrenes and derivatives
Disease: PD, Epilepsy
PCNDIDS0027
Salvilenone
Canonical SMILES: CC1=C2C=CC3=C4C2=C(C=C1)C(=O)C(=C4OC3(C)C)C(C)C
Class: Phenalenes
Disease: AD
PCNDIDS0089
Sesamolinol
Canonical SMILES: COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
Class: Phenols
Disease: AD, PD
PCNDIDS0098
Shikonofuran B
Canonical SMILES: CCC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O
Class: Phenols
Disease: AD
PCNDIDS0099
Shikonofuran C
Canonical SMILES: CC(C)CC(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O
Class: Phenols
Disease: AD
PCNDIDS0103
Shogaol
Canonical SMILES: CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD, Huntington disease
PCNDIDS0111
Sinapaldehyde
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC=O
Class: Phenols
Disease: AD, PD
PCNDIDS0113
Sinapyl alcohol
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CCO
Class: Phenols
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
PCNDIDS0136
Sparassol
Canonical SMILES: CC1=CC(=CC(=C1C(=O)OC)O)OC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDS0167
Styrene
Canonical SMILES: C=CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, Encephalitits, Meningitis
PCNDIDS0185
Syriacusin A
Canonical SMILES: CC1=CC2=C(C(=C(C=C2)O)C=O)C(=C1O)OC
Class: Naphthalenes
Disease: AD
PCNDIDS0186
Syriacusin B
Canonical SMILES: COC1=C(C=C2C=CC(=C(C2=C1OC)C=O)O)CO
Class: Naphthalenes
Disease: AD
PCNDIDS0187
Syriacusin C
Canonical SMILES: CC1=CC2=C3C(=C(C=C2)O)C(=O)OC3=C1OC
Class: Naphthalenes
Disease: AD
PCNDIDS0188
Syringaldehyde
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C=O
Class: Phenols
Disease: AD, PD
PCNDIDS0191
Syringic acid
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDT0004
Tamarixinol
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O
Class: Phenols
Disease: Epilepsy
PCNDIDT0031
Tetradecahydro-1-methylphenanthrene
Canonical SMILES: CC1CCCC2C1CCC3C2CCCC3
Class: Phenanthrenes and derivatives
Disease: AD
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
PCNDIDT0077
Torachrysone
Canonical SMILES: CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC
Class: Naphthalenes
Disease: AD
PCNDIDT0087
Tremetone
Canonical SMILES: CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDT0101
Trimethylhydroquinone
Canonical SMILES: CC1=CC(=C(C(=C1O)C)C)O
Class: Phenols
Disease: AD, PD
PCNDIDT0104
tri-O-methylnorbergenin
Canonical SMILES: COC1=C(C(=C2C3C(C(C(C(O3)CO)O)O)OC(=O)C2=C1)OC)OC
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDT0128
Tylophorine
Canonical SMILES: COC1=C(C=C2C(=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)OC)OC)OC
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDT0129
Tylophorinidine
Canonical SMILES: COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)O)OC
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDT0130
Typhic acid
Canonical SMILES: CCC(C)OC(=O)C1=CC(CC2=C1C=CC=C2C(=CC(=O)O)O)C(=O)O
Class: Naphthalenes
Disease: AD
PCNDIDT0131
Tyramine
Canonical SMILES: C1=CC(=CC=C1CCN)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDU0012
Urushiol
Canonical SMILES: CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O.CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)O.CCCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O.CC=CC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O.C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)O
Class: Phenols
Disease: AD
PCNDIDU0013
Usnic acid
Canonical SMILES: CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDV0005
Vanillic Acid
Canonical SMILES: COC1=C(C=CC(=C1)C(=O)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDV0006
Vanillin
Canonical SMILES: COC1=C(C=CC(=C1)C=O)O
Class: Phenols
Disease: AD, PD, Meningitis
PCNDIDV0008
Vanillyl alcohol
Canonical SMILES: COC1=C(C=CC(=C1)CO)O
Class: Phenols
Disease: Epilepsy
PCNDIDV0020
Veratramine
Canonical SMILES: CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
Class: Fluorenes
Disease: AD
PCNDIDV0039
vitrofolal C
Canonical SMILES: COC1=C(C=C2C(=C1)C(C3=C(C=C4C=CC(=C(C4=C23)OC)O)C=O)O)OC
Class: Fluorenes
Disease: AD
PCNDIDZ0005
Zeylenol
Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDZ0007
Zingerone
Canonical SMILES: CC(=O)CCC1=CC(=C(C=C1)O)OC
Class: Phenols
Disease: AD, PD, Meningitis