TCMPGID50749
BASIC INFORMATION
Ingredient name:
malvidin 3-arabinoside
Source database:
HERB2.0
Canonical SMILES:
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
Isomeric SMILES:
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-]
InChI:
NA
InChIKey:
FXWDXPVECLXGRZ-XIGYXKQDSA-N
IUPAC name:
(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol;chloride
Molecular formula:
Molecular weight:
498.09
Physicochemical property:
LogS = -3.588, LogD = 1.635, LogP = 1.46
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.222
SAscore:
4.272
Fsp3:
0.318
MCE-18:
80.276
NPscore:
1.707
Lipinski Rule:
Rejected
Pfizer Rule:
Accepted
GSK Rule:
Rejected
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
3 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-6.117
MDCK Permeability:
1.37e-05
Pgp-inhibitor:
0.126
Pgp-substrate:
0.981
F20%:
0.006
F30%:
0.96
HIA:
0.328
Distribution
PPB:
87.77%
BBB Penetration:
0.028
VD:
0.738
Fu:
19.39%
Metabolism
CYP1A2 inhibitor:
0.092
CYP1A2 substrate:
0.739
CYP2C19 inhibitor:
0.018
CYP2C19 substrate:
0.071
CYP2C9 inhibitor:
0.013
CYP2C9 substrate:
0.334
CYP2D6 inhibitor:
0.07
CYP2D6 substrate:
0.221
CYP3A4 inhibitor:
0.01
CYP3A4 substrate:
0.036
Excretion
CL:
9.662
T1/2:
0.921
Toxicity
hERG Blockers:
0.145
H-HT:
0.229
DILI:
0.908
AMES Toxicity:
0.589
Rat Oral Acute Toxicity:
0.028
FDAMDD:
0.301
Skin Sensitization:
0.652
Carcinogencity:
0.049
Eye Corrosion:
0.003
Eye Irritation:
0.181
Respiratory Toxicity:
0.174
Environmental Toxicity
Bioconcentration Factors:
1.055
IGC50:
4.502
LC50FM:
4.845
LC50DM:
6.648
Tox21 Pathway
NR-AR:
0.03
NR-AR-LBD:
0.732
NR-AhR:
0.949
NR-Aromatase:
0.875
NR-ER:
0.751
NR-ER-LBD:
0.875
NR-PPAR-gamma:
0.95
SR-ARE:
0.809
SR-ATAD5:
0.687
SR-HSE:
0.079
SR-MMP:
0.936
SR-p53:
0.958
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
8 alert(s)
NonBiodegradable Rule:
2 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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