Showing results for B
Total number of hits: 164
Click on results for more details:
PCNDIDB0001
Bacoside A
Canonical SMILES: CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C
Class: Prenol lipids
Disease: AD
PCNDIDB0002
Baicalein
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
Class: Flavonoids
Disease: AD, Huntington disease, Meningitis
PCNDIDB0003
Baicalin
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDB0004
Baimuxinal
Canonical SMILES: CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O
Class: Prenol lipids
Disease: AD
PCNDIDB0005
Baldrinal
Canonical SMILES: CC(=O)OCC1=COC=C2C1=CC=C2C=O
Class: Organooxygen compounds
Disease: Epilepsy
PCNDIDB0006
Ballotetroside
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0007
Balsaminone A
Canonical SMILES: COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O
Class: Naphthofurans
Disease: AD
PCNDIDB0008
Baohuoside I
Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDB0009
Baohuoside II
Canonical SMILES: CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O)O)O
Class: Flavonoids
Disease: AD
PCNDIDB0010
Barbatoside A
Canonical SMILES: CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0011
Barbatoside B
Canonical SMILES: CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)OC
Class: Organooxygen compounds
Disease: AD
PCNDIDB0012
Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-
Canonical SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
Class: Diazines
Disease: AD
PCNDIDB0013
Bartsioside
Canonical SMILES: C1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0014
Bassic acid
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
Class: Prenol lipids
Disease: AD
PCNDIDB0015
Bavachinin
Canonical SMILES: CC(=CCC1=CC2=C(C=C1OC)OC(CC2=O)C3=CC=C(C=C3)O)C
Class: Flavonoids
Disease: AD, PD
PCNDIDB0016
Belamcandol A
Canonical SMILES: CCCCC=CCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O
Class: Phenols
Disease: AD, PD
PCNDIDB0017
Belamphenone
Canonical SMILES: C1=CC(=CC=C1C(=O)CC2=CC(=CC(=C2)O)O)O
Class: Stilbenes
Disease: AD
PCNDIDB0018
Benzaldehyde
Canonical SMILES: C1=CC=C(C=C1)C=O
Class: Benzene and substituted derivatives
Disease: PD, Epilepsy
PCNDIDB0019
Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-
Canonical SMILES: COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
Class: Stilbenes
Disease: AD, PD
PCNDIDB0020
Benzene, 1-butyl-4-methoxy-
Canonical SMILES: CCCCC1=CC=C(C=C1)OC
Class: Phenol ethers
Disease: AD, PD
PCNDIDB0021
Benzene, 1-ethyl-4-(1-methylethyl)-
Canonical SMILES: CCC1=CC=C(C=C1)C(C)C
Class: Prenol lipids
Disease: PD
PCNDIDB0022
Benzeneacetic acid, 4-hydroxy-3-methoxy-, ((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno(5,4-e)-1,3-benzodioxol-5-yl)methyl ester
Canonical SMILES: CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0023
Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-
Canonical SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
Class: Hydroxy acids and derivatives
Disease: AD
PCNDIDB0024
Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-
Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)O)O)O
Class: Phenylpropanoic acids
Disease: AD, PD
PCNDIDB0025
Benzo[1,2-b:3,4-b']difuran-2(3H)-one, 3abeta,4,5,8bbeta-tetrahydro-4alpha,8-dimethyl-3-methylene-4-vinyl-
Canonical SMILES: CC1=COC2=C1C3C(C(=C)C(=O)O3)C(C2)(C)C=C
Class: Benzofurans
Disease: AD
PCNDIDB0026
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-
Canonical SMILES: CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C
Class: Prenol lipids
Disease: PD
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
PCNDIDB0029
Benzopinacol
Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
Class: Stilbenes
Disease: PD, Epilepsy
PCNDIDB0030
Benzoyl oxokadsurane
Canonical SMILES: CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC
Class: Tannins
Disease: AD
PCNDIDB0031
Benzoylacetone
Canonical SMILES: CC(=O)CC(=O)C1=CC=CC=C1
Class: Organooxygen compounds
Disease: AD
PCNDIDB0032
Benzoylaconine
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC
Class: Prenol lipids
Disease: AD
PCNDIDB0033
Benzoyleneurea
Canonical SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2
Class: Diazanaphthalenes
Disease: AD
PCNDIDB0034
Benzoylgomisin O
Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
Class: Tannins
Disease: AD
PCNDIDB0035
Benzoylgomisin Q
Canonical SMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC
Class: Tannins
Disease: AD
PCNDIDB0036
Benzyl 2,6-dimethoxybenzoate
Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0037
Benzyl 2-hydroxy-6-methoxybenzoate
Canonical SMILES: COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0038
Benzyl Alcohol
Canonical SMILES: C1=CC=C(C=C1)CO
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0039
Benzyl Benzoate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0040
Benzyl cinnamate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Class: Cinnamic acids and derivatives
Disease: AD
PCNDIDB0041
Benzyl isovalerate
Canonical SMILES: CC(C)CC(=O)OCC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0042
Benzyl salicylate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0043
Benzyl thiocyanate
Canonical SMILES: C1=CC=C(C=C1)CSC#N
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0044
Benzylideneacetone
Canonical SMILES: CC(=O)C=CC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0045
Berbamine
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Class:
Disease: AD
PCNDIDB0046
Berberastine
Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD
PCNDIDB0047
Berberine
Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Class: Protoberberine alkaloids and derivatives
Disease: AD, Huntington disease, Meningitis, Myasthenia Gravis
PCNDIDB0048
Berberrubine
Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O
Class: Protoberberine alkaloids and derivatives
Disease: AD
PCNDIDB0049
Berberrubine chloride
Canonical SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-]
Class: Protoberberine alkaloids and derivatives
Disease: AD
PCNDIDB0050
Bergamottin
Canonical SMILES: CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0051
Bergapten
Canonical SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Class: Coumarins and derivatives
Disease: AD, PD
PCNDIDB0052
Bergenin
Canonical SMILES: COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0053
Besigomsin
Canonical SMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3
Class: Tannins
Disease: AD, PD
PCNDIDB0054
beta-2-Chaconine
Canonical SMILES: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C
Class: Steroids and steroid derivatives
Disease: AD
PCNDIDB0055
beta-Acetoxyisovalerylshikonin
Canonical SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C
Class: Naphthalenes
Disease: AD
PCNDIDB0056
beta-Amyrin
Canonical SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0057
beta-Amyrin acetate
Canonical SMILES: CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0058
beta-Amyrin palmitate
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0059
beta-Anhydroicaritin
Canonical SMILES: CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)C
Class: Flavonoids
Disease: Epilepsy
PCNDIDB0060
beta-Asarone
Canonical SMILES: CC=CC1=CC(=C(C=C1OC)OC)OC
Class: Phenol ethers
Disease: PD
PCNDIDB0061
beta-Bazzanene
Canonical SMILES: CC1=CCC(CC1)(C)C2(CCCC2=C)C
Class: Unsaturated hydrocarbons
Disease: AD
PCNDIDB0062
beta-Bisabolene
Canonical SMILES: CC1=CCC(CC1)C(=C)CCC=C(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0063
beta-Boswellic acid
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0064
beta-Bourbonene
Canonical SMILES: CC(C)C1CCC2(C1C3C2CCC3=C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0065
beta-Cadinene
Canonical SMILES: CC1=CCC2C(C1)C(CC=C2C)C(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0066
Beta-Carotene
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0067
beta-Caryophyllene alcohol
Canonical SMILES: CC1(CC2C1CCC3(CCCC2(C3)O)C)C
Class: Organooxygen compounds
Disease: AD
PCNDIDB0068
beta-Cedrene
Canonical SMILES: CC1CCC2C13CCC(=C)C(C3)C2(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0069
beta-Chamigrene
Canonical SMILES: CC1=CCC2(CC1)C(=C)CCCC2(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0070
beta-Citraurin
Canonical SMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0071
beta-COLUBRINE
Canonical SMILES: COC1=CC2=C(C=C1)N3C4C25CCN6C5CC7C4C(CC3=O)OCC=C7C6
Class: Strychnos alkaloids
Disease: AD
PCNDIDB0072
beta-Cubebene
Canonical SMILES: CC1CCC(C2C13C2C(=C)CC3)C(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0073
beta-D-Apiose
Canonical SMILES: C1C(C(C(O1)O)O)(CO)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0074
beta-D-Fructopyranose
Canonical SMILES: C1C(C(C(C(O1)(CO)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0075
beta-D-Galactopyranuronic acid
Canonical SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0076
beta-D-Glucosamine
Canonical SMILES: C(C1C(C(C(C(O1)O)N)O)O)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDB0077
beta-Eudesmol
Canonical SMILES: CC12CCCC(=C)C1CC(CC2)C(C)(C)O
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0078
beta-Gurjunene
Canonical SMILES: CC1CCC2C(C2(C)C)C3C1CCC3=C
Class: Prenol lipids
Disease: AD
PCNDIDB0079
beta-Himachalene
Canonical SMILES: CC1=CC2C(=C(CCCC2(C)C)C)CC1
Class: Prenol lipids
Disease: AD
PCNDIDB0080
beta-Humulene
Canonical SMILES: CC1=CCC(C=CCC(=C)CCC1)(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0081
beta-Hydroxypropiovanillone
Canonical SMILES: COC1=C(C=CC(=C1)C(=O)CCO)O
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDB0082
Betaine
Canonical SMILES: C[N+](C)(C)CC(=O)[O-]
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDB0083
beta-Irone
Canonical SMILES: CC1CCC(=C(C1(C)C)C=CC(=O)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0084
beta-Oplopenone
Canonical SMILES: CC(C)C1CCC(=C)C2C1C(CC2)C(=O)C
Class: Prenol lipids
Disease: AD
PCNDIDB0085
beta-Patchoulene
Canonical SMILES: CC1CCC2=C1CC3CCC2(C3(C)C)C
Class: Polycyclic hydrocarbons
Disease: AD
PCNDIDB0086
beta-Peltatin
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Class: Lignan lactones
Disease: AD
PCNDIDB0087
beta-Phellandrene
Canonical SMILES: CC(C)C1CCC(=C)C=C1
Class: Prenol lipids
Disease: AD
PCNDIDB0088
beta-Pinene
Canonical SMILES: CC1(C2CCC(=C)C1C2)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0089
beta-Rotunol
Canonical SMILES: CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C
Class: Prenol lipids
Disease: AD
PCNDIDB0090
beta-Santalene
Canonical SMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)C
Class: Prenol lipids
Disease: AD, PD
PCNDIDB0091
beta-Selinene
Canonical SMILES: CC(=C)C1CCC2(CCCC(=C)C2C1)C
Class: Prenol lipids
Disease: AD
PCNDIDB0092
Beta-Sitosterol
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Class: Steroids and steroid derivatives
Disease: AD, PD
PCNDIDB0093
beta-Terpinene
Canonical SMILES: CC(C)C1=CCC(=C)CC1
Class: Prenol lipids
Disease: AD
PCNDIDB0094
beta-Tocopherol
Canonical SMILES: CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Class: Prenol lipids
Disease: AD
PCNDIDB0095
beta-Ursolic acid
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)[O-]
Class: Prenol lipids
Disease: AD
PCNDIDB0096
Betavulgarin
Canonical SMILES: COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O
Class: Isoflavonoids
Disease: AD
PCNDIDB0097
Bethanidine
Canonical SMILES: CNC(=NC)NCC1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0098
Betonicine
Canonical SMILES: C[N+]1(CC(CC1C(=O)[O-])O)C
Class: Carboxylic acids and derivatives
Disease: AD, PD
PCNDIDB0099
Betulin
Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDB0100
Bianfugecine
Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC
Class: Isoaporphines
Disease: AD
PCNDIDB0101
Bianfugenine
Canonical SMILES: COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O
Class: Isoaporphines
Disease: AD
PCNDIDB0102
Bicuculline
Canonical SMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Class: Phthalide isoquinolines
Disease: AD, PD
PCNDIDB0103
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, acetate, (1R,3R,5R)-
Canonical SMILES: CC(=O)OC1CC2CC(C1=C)C2(C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0104
Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-
Canonical SMILES: CC1=CC2CCC1(C(=C2C)C)C
Class: Unsaturated hydrocarbons
Disease: AD, PD
PCNDIDB0105
Bicyclo[6.3.0]undeca-1,7-dien-3-one, 5,5-dimethyl-
Canonical SMILES: CC1(CC=C2CCCC2=CC(=O)C1)C
Class: Organooxygen compounds
Disease: AD
PCNDIDB0106
Bifendate
Canonical SMILES: COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
Class: Tannins
Disease: AD
PCNDIDB0107
Biflorin
Canonical SMILES: CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0108
Bilobalide
Canonical SMILES: CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
Class: Prenol lipids
Disease: AD, PD, Meningitis
PCNDIDB0109
Bilobanol
Canonical SMILES: CC1=CCC(C(C1=O)O)(C2=CC(OC2=O)(CC(C)C)OC)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0110
Bilobanone
Canonical SMILES: CC1=CCC(CC1=O)C2=COC(=C2)CC(C)C
Class: Organooxygen compounds
Disease: AD
PCNDIDB0111
Bilobetin
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Class: Flavonoids
Disease: AD, PD
PCNDIDB0112
biochanin A
Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
Class: Isoflavonoids
Disease: AD
PCNDIDB0113
Biphenyl
Canonical SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
Class: Benzene and substituted derivatives
Disease: AD
PCNDIDB0114
Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-13-methyl-
Canonical SMILES: CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC6=C(C=C5CC4)OCO6)OCO3
Class: Protoberberine alkaloids and derivatives
Disease: AD
PCNDIDB0115
Bisacumol
Canonical SMILES: CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
Class: Prenol lipids
Disease: AD
PCNDIDB0116
Bisdehydroneostemonine
Canonical SMILES: CC1C2C(CCCN3C2=CC=C3)OC1=C4C(=C(C(=O)O4)C)OC
Class: Pyrroloazepines
Disease: AD, PD
PCNDIDB0117
Bisdehydroprotostemonine
Canonical SMILES: CC1CC(OC1=O)C2=CC=C3N2CCCC4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C
Class: Pyrroloazepines
Disease: AD
PCNDIDB0118
Bisdehydrostemoninine
Canonical SMILES: CCC1C2C(CCCN3C2=CC=C3C4CC(C(=O)O4)C)OC15C=C(C(=O)O5)C
Class: Stemona alkaloids
Disease: AD
PCNDIDB0119
Bisdemethoxycurcumin
Canonical SMILES: C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
Class: Diarylheptanoids
Disease: AD
PCNDIDB0120
Bismurrayafoline E
Canonical SMILES: CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC(=C5CC=C(C)CCC=C(C)C)OC)C)O)NC6=C2C=CC(=C6CC=C(C)CCC=C(C)C)OC
Class: Indoles and derivatives
Disease: AD
PCNDIDB0121
Bixin
Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O
Class: Prenol lipids
Disease: AD
PCNDIDB0122
Blespirol
Canonical SMILES: COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)C45CCC6=C5C=CC(=C6)O)C=C(C=C3)O
Class: Phenanthrenes and derivatives
Disease: AD
PCNDIDB0123
Blestrin B
Canonical SMILES: COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C(=C1)O
Class: Phenanthrenes and derivatives
Disease: AD, PD
PCNDIDB0124
Boc-D-tyrosine
Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDB0125
Boc-L-4-Cyanophenylalanine
Canonical SMILES: CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)C#N)C(=O)O
Class: Carboxylic acids and derivatives
Disease: AD
PCNDIDB0126
Boldine
Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
Class: Aporphines
Disease: AD, PD
PCNDIDB0127
Bolusanthol B
Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O)O)C
Class: Isoflavonoids
Disease: AD
PCNDIDB0128
Borjatriol
Canonical SMILES: CC1(CCCC2(C1CC(C3(C2CCC(O3)(C)C(CO)O)C)O)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0129
Bornyl acetate
Canonical SMILES: CC(=O)OC1CC2CCC1(C2(C)C)C
Class: Prenol lipids
Disease: AD
PCNDIDB0130
Bornyl caffeate
Canonical SMILES: CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC(=C(C=C3)O)O)C)C
Class: Cinnamic acids and derivatives
Disease: AD
PCNDIDB0131
Boschniakine
Canonical SMILES: CC1CCC2=C1C=NC=C2C=O
Class: Pyridines and derivatives
Disease: AD, PD
PCNDIDB0132
Bowdichione
Canonical SMILES: COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDB0133
Brazilein
Canonical SMILES: C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O
Class: Indanes
Disease: Meningitis
PCNDIDB0134
Brazilin
Canonical SMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
Class: Benzopyrans
Disease: AD, PD
PCNDIDB0135
Brevicornin
Canonical SMILES: CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)OC
Class: Flavonoids
Disease: AD
PCNDIDB0136
Bromelain
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O
Class: Organooxygen compounds
Disease: AD
PCNDIDB0137
Broussoaurone A
Canonical SMILES: CC(=CCC1=CC2=C(C=C1O)OC(=CC3=CC(=C(C=C3)O)O)C2=O)C
Class: Aurone flavonoids
Disease: AD
PCNDIDB0138
Broussochalcone A
Canonical SMILES: CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C=C2)O)O)C
Class: Linear 1,3-diarylpropanoids
Disease: AD
PCNDIDB0139
Broussoflavan A
Canonical SMILES: CC(=CCC1=C(C2=C(C=C1C3CCC4=C(O3)C=C(C=C4)O)C(C(C(O2)(C)C)O)O)O)C
Class: Flavonoids
Disease: AD
PCNDIDB0140
Broussoflavonol F
Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
Class: Flavonoids
Disease: AD
PCNDIDB0141
Broussoflavonol G
Canonical SMILES: CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)O)CC=C(C)C)C
Class: Flavonoids
Disease: AD
PCNDIDB0142
Brucine
Canonical SMILES: COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC
Class: Strychnos alkaloids
Disease: AD, PD
PCNDIDB0143
Bufalin
Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
Class: Steroids and steroid derivatives
Disease: Encephalitits, Huntington disease
PCNDIDB0144
Bufotenine
Canonical SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)O
Class: Indoles and derivatives
Disease: AD
PCNDIDB0145
Bulbocapnine
Canonical SMILES: CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3
Class: Aporphines
Disease: AD, PD
PCNDIDB0146
Butanedioic acid, (phenylmethylene)-
Canonical SMILES: C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O
Class: Cinnamic acids and derivatives
Disease: AD
PCNDIDB0147
Butein
Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O
Class: Linear 1,3-diarylpropanoids
Disease: AD, PD, Meningitis
PCNDIDB0148
Butin
Canonical SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
Class: Flavonoids
Disease: AD
PCNDIDB0149
Butyl 2-ethylhexyl phthalate
Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0150
Butyl benzoate
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1
Class: Benzene and substituted derivatives
Disease: PD
PCNDIDB0151
Butyl butyrate
Canonical SMILES: CCCCOC(=O)CCC
Class: Fatty Acyls
Disease: AD
PCNDIDB0152
Butyl fructofuranoside
Canonical SMILES: CCCCOC1(C(C(C(O1)CO)O)O)CO
Class: Organooxygen compounds
Disease: AD
PCNDIDB0153
Butyl isobutyl phthalate
Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0154
Butyl isovalerate
Canonical SMILES: CCCCOC(=O)CC(C)C
Class: Fatty Acyls
Disease: AD
PCNDIDB0155
Butyl octyl phthalate
Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
Class: Benzene and substituted derivatives
Disease: AD, PD
PCNDIDB0156
Butyl propyl disulfide
Canonical SMILES: CCCCSSCCC
Class: Organic disulfides
Disease: AD
PCNDIDB0157
Butylated Hydroxytoluene
Canonical SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Class: Benzene and substituted derivatives
Disease: AD, PD, Myasthenia Gravis
PCNDIDB0158
Butylidenephthalide
Canonical SMILES: CCCC=C1C2=CC=CC=C2C(=O)O1
Class: Isocoumarans
Disease: AD
PCNDIDB0159
Butylphthalide
Canonical SMILES: CCCCC1C2=CC=CC=C2C(=O)O1
Class: Benzofurans
Disease: AD, PD
PCNDIDB0160
Butyraldehyde
Canonical SMILES: CCCC=O
Class: Organooxygen compounds
Disease: Meningitis
PCNDIDB0161
Butyric Acid
Canonical SMILES: CCCC(=O)O
Class: Fatty Acyls
Disease: AD
PCNDIDB0162
Butyrophenone
Canonical SMILES: CCCC(=O)C1=CC=CC=C1
Class: Organooxygen compounds
Disease: AD, PD
PCNDIDB0163
Byakangelicin
Canonical SMILES: CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
Class: Coumarins and derivatives
Disease: AD
PCNDIDB0164
Byakangelicol
Canonical SMILES: CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
Class: Coumarins and derivatives
Disease: AD