Showing results for A
Total number of hits: 247
Click on results for more details:
PCNDIDA0001
Abietatriene
Canonical SMILES: CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0002
Abrectorin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0003
Abrine
Canonical SMILES: CNC(CC1=CNC2=CC=CC=C21)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDA0004
Acacetin
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Class: Flavonoids
Disease: AD, Huntington disease
PCNDIDA0005
Acacetin-7-O-beta-D-galactopyranoside
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0006
Acanthoic acid
Canonical SMILES: CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O
Class: Prenol lipids
Disease: AD
PCNDIDA0007
Acenaphthene
Canonical SMILES: C1CC2=CC=CC3=C2C1=CC=C3
Class: Naphthalenes
Disease: AD
PCNDIDA0008
Acetaldehyde
Canonical SMILES: CC=O
Class: Organooxygen compounds
Disease: PD, Meningitis, Myasthenia Gravis
PCNDIDA0009
Acetic Acid
Canonical SMILES: CC(=O)O
Class: Carboxylic acids and derivatives
Disease: Myasthenia Gravis, Canavan
PCNDIDA0010
Acetic acid cedrol ester
Canonical SMILES: CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)C
Class: Prenol lipids
Disease: AD
PCNDIDA0011
Acetone cyanohydrin
Canonical SMILES: CC(C)(C#N)O
Class: Organooxygen compounds
Disease: AD
PCNDIDA0012
Acetovanillone
Canonical SMILES: CC(=O)C1=CC(=C(C=C1)O)OC
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0013
Acetoxyl oxokadsurane
Canonical SMILES: CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C)OC)OC
Class: Tannins
Disease: AD
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
PCNDIDA0015
Acetyl-11-keto-beta-boswellic-acid
Canonical SMILES: CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0016
Acetylaconitine
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0017
Acetylcholine
Canonical SMILES: CC(=O)OCC[N+](C)(C)C
Class: Organonitrogen compounds
Disease: AD, PD, Myasthenia Gravis
PCNDIDA0018
Acetylcorynoline
Canonical SMILES: CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3
Class: Benzophenanthridine alkaloids
Disease: AD, PD
PCNDIDA0019
Acetylcysteine
Canonical SMILES: CC(=O)NC(CS)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDA0020
Acetyleugenol
Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Class: Phenol esters
Disease: AD, PD
PCNDIDA0021
Aconitine
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0022
Acoradiene
Canonical SMILES: CC1CCC(C12CCC(=CC2)C)C(=C)C
Class: Unsaturated hydrocarbons
Disease: AD, PD
PCNDIDA0023
Acoric acid
Canonical SMILES: CC1CCC(CC1=O)(C(C)CC(=O)O)C(=O)C(C)C
Class: Prenol lipids
Disease: Epilepsy
PCNDIDA0024
Acridine
Canonical SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=N2
Class: Quinolines and derivatives
Disease: AD
PCNDIDA0025
Acteoside
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDA0026
Actinidine
Canonical SMILES: CC1CCC2=C1C=NC=C2C
Class: Pyridines and derivatives
Disease: AD, PD
PCNDIDA0027
Acuminatin
Canonical SMILES: CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC
Class: 2-arylbenzofuran flavonoids
Disease: AD
PCNDIDA0028
Adenine
Canonical SMILES: C1=NC2=NC=NC(=C2N1)N
Class: Imidazopyrimidines
Disease: AD
PCNDIDA0029
Adenine deoxyribonucleoside
Canonical SMILES: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
Class: Purine nucleosides
Disease: AD
PCNDIDA0030
Adenosine
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
Class: Purine nucleosides
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDA0031
Aeginetic acid
Canonical SMILES: CC(=CC(=O)O)C=CC1(C(CCCC1(C)O)(C)C)O
Class: Prenol lipids
Disease: AD
PCNDIDA0032
Afrormosin
Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O
Class: Isoflavonoids
Disease: AD
PCNDIDA0033
Afzelin
Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0034
Agarospirol
Canonical SMILES: CC1CCC=C(C12CCC(C2)C(C)(C)O)C
Class: Prenol lipids
Disease: AD
PCNDIDA0035
Agarotetrol
Canonical SMILES: C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
Class: Pyrans
Disease: AD
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
PCNDIDA0037
Agroclavine
Canonical SMILES: CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
Class: Ergoline and derivatives
Disease: AD
PCNDIDA0038
Aiphanol
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C(C=C3)C=CC4=CC(=CC(=C4)O)O)CO
Class: Stilbenolignans
Disease: AD
PCNDIDA0039
Ajmaline
Canonical SMILES: CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
Class: Ajmaline-sarpagine alkaloids
Disease: AD
PCNDIDA0040
Ajoene
Canonical SMILES: C=CCSSC=CCS(=O)CC=C
Class: Sulfoxides
Disease: AD, PD
PCNDIDA0041
Aklavinone
Canonical SMILES: CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O
Class: Naphthacenes
Disease: AD
PCNDIDA0042
Akuammicine
Canonical SMILES: CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC
Class: Strychnos alkaloids
Disease: AD
PCNDIDA0043
Akuammidine
Canonical SMILES: CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
Class: Macroline alkaloids
Disease: AD
PCNDIDA0044
Alanine
Canonical SMILES: CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDA0045
Alantolactone
Canonical SMILES: CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0046
Alaternin
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O)O)O)O)C)O)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0047
Alchorneine
Canonical SMILES: CC(=C)C1CN2C=CC(N=C2N1OC)(C)C
Class: Azolidines
Disease: Epilepsy
PCNDIDA0048
Alchornine
Canonical SMILES: CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C
Class: Carboxylic acids and derivatives
Disease: Epilepsy
PCNDIDA0049
Alizarin
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Class: Anthracenes
Disease: AD, PD
PCNDIDA0050
Alizarin 1-methyl ether
Canonical SMILES: COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
Class: Anthracenes
Disease: AD
PCNDIDA0051
Alkannan
Canonical SMILES: CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Class: Naphthalenes
Disease: AD
PCNDIDA0052
Alkannin beta,beta-dimethylacrylate
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
Class: Naphthalenes
Disease: AD
PCNDIDA0053
Allantoin
Canonical SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
Class: Azoles
Disease: AD, PD
PCNDIDA0054
Allicin
Canonical SMILES: C=CCSS(=O)CC=C
Class: Thiosulfinic acid esters
Disease: AD, PD
PCNDIDA0055
Alliin
Canonical SMILES: C=CCS(=O)CC(C(=O)O)N
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDA0056
Allixin
Canonical SMILES: CCCCCC1=C(C(=O)C(=C(O1)C)OC)O
Class: Pyrans
Disease: AD, PD
PCNDIDA0057
Allocryptopine
Canonical SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3
Class: Protopine alkaloids
Disease: AD, PD
PCNDIDA0058
Allohimachalol
Canonical SMILES: CC1=CC2C(CCCC2(C(CC1)O)C)(C)C
Class: Organooxygen compounds
Disease: Epilepsy
PCNDIDA0059
Alloimperatorin
Canonical SMILES: CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
Class: Coumarins and derivatives
Disease: AD
PCNDIDA0060
Alloisoimperatorin
Canonical SMILES: CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C
Class: Coumarins and derivatives
Disease: AD
PCNDIDA0061
Allopurinol
Canonical SMILES: C1=NNC2=C1C(=O)NC=N2
Class: Pyrazolopyrimidines
Disease: AD
PCNDIDA0062
Allyl benzoate
Canonical SMILES: C=CCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0063
Allyl cinnamate
Canonical SMILES: C=CCOC(=O)C=CC1=CC=CC=C1
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDA0064
Allyl isothiocyanate
Canonical SMILES: C=CCN=C=S
Class: Isothiocyanates
Disease: PD
PCNDIDA0065
Allyl mercaptan
Canonical SMILES: C=CCS
Class: Allyl sulfur compounds
Disease: AD
PCNDIDA0066
Allyl methyl trisulfide
Canonical SMILES: CSSSCC=C
Class: Organic trisulfides
Disease: AD
PCNDIDA0067
Allyl phenyl ether
Canonical SMILES: C=CCOC1=CC=CC=C1
Class: Phenol ethers
Disease: PD
PCNDIDA0068
Alnusiin
Canonical SMILES: C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Class: Tannins
Disease: AD
PCNDIDA0069
Aloe-emodin
Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
Class: Anthracenes
Disease: AD
PCNDIDA0070
Aloesone
Canonical SMILES: CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
Class: Benzopyrans
Disease: AD
PCNDIDA0071
alpha-(Hydroxymethyl)serine
Canonical SMILES: C(C(CO)(C(=O)O)N)O
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDA0072
alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol
Canonical SMILES: CC(C)(C1CCC(=C)CC1)O
Class: Prenol lipids
Disease: AD
PCNDIDA0073
alpha,alpha-Dimethylphenethyl formate
Canonical SMILES: CC(C)(CC1=CC=CC=C1)OC=O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0074
alpha1-Sitosterol
Canonical SMILES: CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
Class: Steroids and steroid derivatives
Disease: AD
PCNDIDA0075
alpha-Amyrin
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0076
alpha-Amyrin palmitate
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0077
alpha-Amyrin-acetate
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0078
alpha-Asarone
Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDA0079
alpha-Bergamotenol
Canonical SMILES: CC1=CCC2CC1C2(C)CCC=C(C)CO
Class: Prenol lipids
Disease: AD
PCNDIDA0080
alpha-Boswellic acid
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0081
alpha-Calacorene
Canonical SMILES: CC1=CCC(C2=C1C=CC(=C2)C)C(C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0082
alpha-Carotene
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0083
alpha-Cedrene
Canonical SMILES: CC1CCC2C13CC=C(C(C3)C2(C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0084
alpha-Cedrene epoxide
Canonical SMILES: CC1CCC2C13CC(C2(C)C)C4(C(C3)O4)C
Class: Prenol lipids
Disease: AD
PCNDIDA0085
alpha-Chaconine
Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Class: Steroids and steroid derivatives
Disease: AD
PCNDIDA0086
alpha-COLUBRINE
Canonical SMILES: COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5
Class: Strychnos alkaloids
Disease: AD
PCNDIDA0087
alpha-Curcumene
Canonical SMILES: CC1=CC=C(C=C1)C(C)CCC=C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0088
alpha-Cyperone
Canonical SMILES: CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0089
alpha-D-fructofuranose
Canonical SMILES: C(C1C(C(C(O1)(CO)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDA0090
Alpha-d-xylopyranose
Canonical SMILES: C1C(C(C(C(O1)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDA0091
alpha-Elemene
Canonical SMILES: CC(C)C1=CC(=C(C)C)CCC1(C)C=C
Class: Prenol lipids
Disease: AD
PCNDIDA0092
alpha-Eudesmol
Canonical SMILES: CC1=CCCC2(C1CC(CC2)C(C)(C)O)C
Class: Prenol lipids
Disease: AD
PCNDIDA0093
alpha-Farnesene
Canonical SMILES: CC(=CCCC(=CCC=C(C)C=C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0094
alpha-Guaiene
Canonical SMILES: CC1CCC(CC2=C1CCC2C)C(=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0095
alpha-Gurjunene
Canonical SMILES: CC1CCC2C(C2(C)C)C3=C(CCC13)C
Class: Prenol lipids
Disease: AD
PCNDIDA0096
alpha-L-Rhamnose
Canonical SMILES: CC1C(C(C(C(O1)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDA0097
alpha-Mangostin
Canonical SMILES: CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C
Class: Benzopyrans
Disease: AD
PCNDIDA0098
alpha-Methylenebenzeneacetic acid
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDA0099
alpha-Methyl-n-butylshikonin
Canonical SMILES: CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O
Class: Naphthalenes
Disease: AD
PCNDIDA0100
alpha-Patchoulene
Canonical SMILES: CC1CCC23C1CC(C2(C)C)CC=C3C
Class: Prenol lipids
Disease: AD
PCNDIDA0101
alpha-Peroxyachifolide
Canonical SMILES: CC=C(C)C(=O)OC1(C(CC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O)C
Class: Prenol lipids
Disease: AD
PCNDIDA0102
alpha-PINENE
Canonical SMILES: CC1=CCC2CC1C2(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0103
alpha-Sanshool
Canonical SMILES: CC=CC=CC=CCCC=CC(=O)NCC(C)C
Class: Fatty Acyls
Disease: AD
PCNDIDA0104
alpha-Sinensal
Canonical SMILES: CC(=CCC=C(C)C=C)CCC=C(C)C=O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0105
alpha-Spinasterol
Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
Class: Steroids and steroid derivatives
Disease: AD
PCNDIDA0106
alpha-Terpinene
Canonical SMILES: CC1=CC=C(CC1)C(C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0107
Alpha-Terpineol
Canonical SMILES: CC1=CCC(CC1)C(C)(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0108
alpha-Thujene
Canonical SMILES: CC1=CCC2(C1C2)C(C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0109
alpha-Thujone
Canonical SMILES: CC1C2CC2(CC1=O)C(C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0110
alpha-Tocotrienol
Canonical SMILES: CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0111
alpha-Viniferin
Canonical SMILES: C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
Class: 2-arylbenzofuran flavonoids
Disease: AD
PCNDIDA0112
Alstonerin
Canonical SMILES: CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=CC=CC=C5N4C
Class: Macroline alkaloids
Disease: AD
PCNDIDA0113
Alstovenine
Canonical SMILES: COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3
Class: Yohimbine alkaloids
Disease: AD
PCNDIDA0114
Ambrettolide
Canonical SMILES: C1CCCCOC(=O)CCCCCC=CCCC1
Class: Macrolides and analogues
Disease: AD
PCNDIDA0115
Ambrosin
Canonical SMILES: CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0116
Amentoflavone
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0117
Americanol A
Canonical SMILES: C1=CC2=C(C=C1C=CCO)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Class: Benzodioxanes
Disease: AD
PCNDIDA0118
Aminophylline
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N
Class: Organonitrogen compounds
Disease: Epilepsy
PCNDIDA0119
Ammiol
Canonical SMILES: COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO
Class: Benzopyrans
Disease: AD
PCNDIDA0120
Ammonium glycyrrhizate
Canonical SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
Class: Prenol lipids
Disease: AD
PCNDIDA0121
Amurensin E
Canonical SMILES: C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
Class: 2-arylbenzofuran flavonoids
Disease: AD
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
PCNDIDA0124
Amygdalin
Canonical SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDA0125
Anabasine
Canonical SMILES: C1CCNC(C1)C2=CN=CC=C2
Class:
Disease: Epilepsy
PCNDIDA0126
Anacardic acid
Canonical SMILES: CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0127
Ancistrocladidine
Canonical SMILES: CC1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC
Class: Isoquinolines and derivatives
Disease: Epilepsy
PCNDIDA0128
Ancovenin
Canonical SMILES: CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC(C(=O)NC(CS1)C(=O)NC(=C)C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N2)CC(C)C)CC5=CC=CC=C5)NC(=O)C(NC(=O)C(NC(=O)C(CSC(C(NC(=O)C(NC(=O)CNC(=O)C(NC3=O)CC(=O)O)CC(=O)N)C(=O)NC(CCCCN)C(=O)O)C)N)C(C)C)CCC(=O)N)CO)CC6=CNC7=CC=CC=C76
Class: Peptidomimetics
Disease: AD
PCNDIDA0129
Andrographin
Canonical SMILES: COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
Class: Flavonoids
Disease: AD
PCNDIDA0130
Andrographolide
Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
Class: Lactones
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDA0131
Andrographoside
Canonical SMILES: CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0132
Androsin
Canonical SMILES: CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
Class: Organooxygen compounds
Disease: AD
PCNDIDA0133
Androstane
Canonical SMILES: CC12CCCC1C3CCC4CCCCC4(C3CC2)C
Class: Steroids and steroid derivatives
Disease: AD
PCNDIDA0134
Anemarrhenasaponin Ia
Canonical SMILES: CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC
Class: Steroids and steroid derivatives
Disease: AD
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
PCNDIDA0138
Angelicone
Canonical SMILES: CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Class: Coumarins and derivatives
Disease: AD
PCNDIDA0139
Angelol G
Canonical SMILES: CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O
Class: Coumarins and derivatives
Disease: AD
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
PCNDIDA0141
Angeloylisogomisin O
Canonical SMILES: CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
Class: Tannins
Disease: AD
PCNDIDA0142
Angustidine
Canonical SMILES: CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
Class: Indoles and derivatives
Disease: AD, PD
PCNDIDA0143
Aniline
Canonical SMILES: C1=CC=C(C=C1)N
Class: Benzene and substituted derivatives
Disease: Meningitis
PCNDIDA0144
Anisatin
Canonical SMILES: CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O
Class: Prenol lipids
Disease: Epilepsy
PCNDIDA0145
Anisole
Canonical SMILES: COC1=CC=CC=C1
Class: Phenol ethers
Disease: AD
PCNDIDA0146
Anisomelic acid
Canonical SMILES: CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O
Class: Prenol lipids
Disease: AD
PCNDIDA0147
Annomontine
Canonical SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=NC(=NC=C4)N
Class: Harmala alkaloids
Disease: AD
PCNDIDA0148
Anonaine
Canonical SMILES: C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
Class: Aporphines
Disease: AD, PD
PCNDIDA0149
Anthralin
Canonical SMILES: C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
Class: Anthracenes
Disease: AD
PCNDIDA0150
Anthranilic acid
Canonical SMILES: C1=CC=C(C(=C1)C(=O)O)N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0151
Anthraquinone
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Class: Anthracenes
Disease: AD
PCNDIDA0152
Apigenin
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Class: Flavonoids
Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDA0153
Apigenin 7,4'-dimethyl ether
Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
Class: Flavonoids
Disease: AD
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
PCNDIDA0155
Apiin
Canonical SMILES: C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Class: Flavonoids
Disease: Epilepsy
PCNDIDA0156
Apiole
Canonical SMILES: COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
Class: Benzodioxoles
Disease: AD, PD
PCNDIDA0157
Apoatropine
Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3
Class: Tropane alkaloids
Disease: AD, PD
PCNDIDA0158
Apocarotenal
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0159
Apomorphine
Canonical SMILES: CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
Class: Aporphines
Disease: AD
PCNDIDA0160
Aponorhyoscine
Canonical SMILES: C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0161
Aposcopolamin
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0162
Aprphine, 1,2-dimethoxy-, (+-)-
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC
Class: Aporphines
Disease: PD
PCNDIDA0163
Apterin
Canonical SMILES: CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Class: Coumarins and derivatives
Disease: AD
PCNDIDA0164
Arachidic Acid
Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O
Class: Fatty Acyls
Disease: AD
PCNDIDA0165
Arachidonic Acid
Canonical SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
Class: Fatty Acyls
Disease: AD
PCNDIDA0166
Arborine
Canonical SMILES: CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
Class: Diazanaphthalenes
Disease: Epilepsy
PCNDIDA0167
Arborinine
Canonical SMILES: CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
Class: Quinolines and derivatives
Disease: AD
PCNDIDA0168
Arcapillin
Canonical SMILES: COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O
Class: Flavonoids
Disease: AD
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
PCNDIDA0170
Arctigenin
Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC
Class: Furanoid lignans
Disease: AD
PCNDIDA0171
Arctigenin methyl ether
Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC
Class: Furanoid lignans
Disease: AD, PD
PCNDIDA0172
Arctiin
Canonical SMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Class: Lignan glycosides
Disease: AD
PCNDIDA0173
Ardisianone
Canonical SMILES: CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Class: Fatty Acyls
Disease: AD
PCNDIDA0174
Arecoline
Canonical SMILES: CN1CCC=C(C1)C(=O)OC
Class:
Disease: AD, PD
PCNDIDA0175
Arginine
Canonical SMILES: C(CC(C(=O)O)N)CN=C(N)N
Class: Carboxylic acids and derivatives
Disease: Epilepsy
PCNDIDA0176
Ariskanin A
Canonical SMILES: COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0177
Aristolactam BII
Canonical SMILES: COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)OC
Class: Aristolactams
Disease: AD
PCNDIDA0178
Aristolactam II
Canonical SMILES: C1OC2=C(O1)C3=C4C(=C2)C(=O)NC4=CC5=CC=CC=C53
Class: Aristolactams
Disease: AD
PCNDIDA0179
Aristolochic acid
Canonical SMILES: COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0180
Aristolochic acid d
Canonical SMILES: COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0181
Aristolochic acid II
Canonical SMILES: C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDA0182
Aristololactam
Canonical SMILES: COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5
Class: Aristolactams
Disease: AD
PCNDIDA0183
Arjunetin
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0184
Armepavine
Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC
Class: Isoquinolines and derivatives
Disease: AD
PCNDIDA0185
Arnebinol
Canonical SMILES: CC1=CCC2=C(C=CC(=C2)OCC(=CCC1)C)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0186
Arnebinone
Canonical SMILES: CC(=C)C1CCC(C2=C1C(=O)C(=C(C2=O)OC)OC)(C)C=C
Class: Prenol lipids
Disease: AD
PCNDIDA0187
Arnicolide D
Canonical SMILES: CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C(=C)C
Class: Prenol lipids
Disease: AD
PCNDIDA0188
Aromadendrene
Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CCC2=C
Class: Prenol lipids
Disease: AD
PCNDIDA0189
Aromadendrene oxide 2
Canonical SMILES: CC1CCC2C1C3C(C3(C)C)CCC24CO4
Class: Prenol lipids
Disease: AD
PCNDIDA0190
Aromadendrene, dehydro-
Canonical SMILES: CC1CC=C2C1C3C(C3(C)C)CCC2=C
Class: Unsaturated hydrocarbons
Disease: AD
PCNDIDA0191
Aromadendrin
Canonical SMILES: C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0192
Artabsin
Canonical SMILES: CC1C2CCC(C3=CCC(=C3C2OC1=O)C)(C)O
Class: Lactones
Disease: AD
PCNDIDA0193
Artecanin
Canonical SMILES: CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O
Class: Prenol lipids
Disease: AD
PCNDIDA0194
Arteglasin A
Canonical SMILES: CC1=C2CC3C(C2C4C(C(C1)OC(=O)C)C(=C)C(=O)O4)(O3)C
Class: Prenol lipids
Disease: AD
PCNDIDA0195
Artemetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC
Class: Flavonoids
Disease: AD, PD
PCNDIDA0196
Artemisiatriene
Canonical SMILES: CC(=C)C=CC(C)(C)C=C
Class: Unsaturated hydrocarbons
Disease: AD
PCNDIDA0197
Artepillin A
Canonical SMILES: CC(CO)C1CC2=C(O1)C(=CC(=C2)C=CC(=O)O)CC=C(C)C
Class: Coumarans
Disease: AD
PCNDIDA0198
Artepillin C
Canonical SMILES: CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C
Class: Cinnamic acids and derivatives
Disease: AD, PD
PCNDIDA0199
Artocarpetin
Canonical SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0200
Artonin U
Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC)C
Class: Flavonoids
Disease: AD
PCNDIDA0201
ar-Turmerone
Canonical SMILES: CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C
Class: Prenol lipids
Disease: AD, PD, Myasthenia Gravis
PCNDIDA0202
Arucadiol
Canonical SMILES: CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O
Class: Prenol lipids
Disease: AD
PCNDIDA0203
Asarinin
Canonical SMILES: C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
Class: Furanoid lignans
Disease: Multiple sclreosis
PCNDIDA0204
Ascaridole
Canonical SMILES: CC(C)C12CCC(C=C1)(OO2)C
Class: Dioxanes
Disease: AD, PD
PCNDIDA0205
Ascorbic Acid
Canonical SMILES: C(C(C1C(=C(C(=O)O1)O)O)O)O
Class: Dihydrofurans
Disease: AD
PCNDIDA0206
Ascorbyl palmitate
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O
Class: Fatty Acyls
Disease: AD
PCNDIDA0207
Asiatic acid
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
Class: Prenol lipids
Disease: AD, Meningitis, Multiple sclreosis
PCNDIDA0208
Asimilobine
Canonical SMILES: COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O
Class: Aporphines
Disease: PD
PCNDIDA0209
Aspalathin
Canonical SMILES: C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O
Class: Linear 1,3-diarylpropanoids
Disease: AD
PCNDIDA0210
Asparagine
Canonical SMILES: C(C(C(=O)O)N)C(=O)N
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDA0211
Aspartic Acid
Canonical SMILES: C(C(C(=O)O)N)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD, Huntington disease
PCNDIDA0212
Aspartylmethionylarginine
Canonical SMILES: CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N
Class: Carboxylic acids and derivatives
Disease: Epilepsy
PCNDIDA0213
Aspergillomarasmine B
Canonical SMILES: C(C(C(=O)O)NCC(C(=O)O)NCC(=O)O)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDA0214
Asperosid
Canonical SMILES: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Class: Steroids and steroid derivatives
Disease: AD
PCNDIDA0215
Asperuloside
Canonical SMILES: CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDA0216
Aspirin
Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0217
Astilbin
Canonical SMILES: CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Class: Flavonoids
Disease: Meningitis, Myasthenia Gravis
PCNDIDA0218
Astragalin
Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0219
Astraisoflavanin
Canonical SMILES: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC)O
Class: Isoflavonoids
Disease: AD
PCNDIDA0220
Atalantoflavone
Canonical SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C
Class: Flavonoids
Disease: AD
PCNDIDA0221
Atherospermidine
Canonical SMILES: COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
Class: Aporphines
Disease: Epilepsy
PCNDIDA0222
Atherosperminine
Canonical SMILES: CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC
Class: 6,6a-secoaporphines
Disease: Epilepsy
PCNDIDA0223
Atractylenolide I
Canonical SMILES: CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
Class: Naphthofurans
Disease: AD, PD, Meningitis, Myasthenia Gravis
PCNDIDA0224
Atractylenolide II
Canonical SMILES: CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C
Class: Prenol lipids
Disease: AD
PCNDIDA0225
Atractylenolide III
Canonical SMILES: CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C
Class: Prenol lipids
Disease: AD, Myasthenia Gravis
PCNDIDA0226
Atractylenolide-II
Canonical SMILES: CC1=C2C(CC3(CCCCC3C2=C)C)OC1=O
Class: Naphthofurans
Disease: AD
PCNDIDA0227
Atractylochromene
Canonical SMILES: CC1=CC(=CC2=C1OC(C=C2)(C)CCC=C(C)C)O
Class: Benzopyrans
Disease: AD
PCNDIDA0228
Atractylon
Canonical SMILES: CC1=COC2=C1CC3C(=C)CCCC3(C2)C
Class: Prenol lipids
Disease: AD, PD
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
PCNDIDA0231
Atroscine
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
Class: Hydroxy acids and derivatives
Disease: AD
PCNDIDA0232
Aucubigenin
Canonical SMILES: C1=COC(C2C1C(C=C2CO)O)O
Class: Prenol lipids
Disease: AD
PCNDIDA0233
Aucubin
Canonical SMILES: C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0234
Aurantiamide acetate
Canonical SMILES: CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDA0235
Aurantio-obtusin
Canonical SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
Class: Anthracenes
Disease: AD
PCNDIDA0236
Auraptene
Canonical SMILES: CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDA0237
Auraptenol
Canonical SMILES: CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
Class: Coumarins and derivatives
Disease: AD
PCNDIDA0238
Aureusidin
Canonical SMILES: C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Class: Aurone flavonoids
Disease: AD
PCNDIDA0239
Auriculoside
Canonical SMILES: COC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0240
Aurin
Canonical SMILES: C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDA0241
Austrobailignan 5
Canonical SMILES: CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4
Class: Dibenzylbutane lignans
Disease: AD, PD
PCNDIDA0242
Avenanthramide E
Canonical SMILES: COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)O
Class: Cinnamic acids and derivatives
Disease: AD
PCNDIDA0243
Avicine
Canonical SMILES: C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
Class: Quinolines and derivatives
Disease: AD
PCNDIDA0244
Axillarin
Canonical SMILES: COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDA0245
Ayanin
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O
Class: Flavonoids
Disease: AD
PCNDIDA0246
Azaleatin
Canonical SMILES: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDA0247
Azulene
Canonical SMILES: C1=CC=C2C=CC=C2C=C1
Class: Unsaturated hydrocarbons
Disease: AD