TCMPGID43980
BASIC INFORMATION
Ingredient name:
3',5'-di-o-methyltricetin(1-)
Source database:
HIT2.0
Canonical SMILES:
COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O
Isomeric SMILES:
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
InChI:
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1
InChIKey:
HRGUSFBJBOKSML-UHFFFAOYSA-M
IUPAC name:
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
Molecular formula:
Molecular weight:
329.28
Physicochemical property:
LogS = -3.786, LogD = 2.501, LogP = 3.063
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
SymMap ID:
NPASS ID:
TCMID ID:
TCMSP ID:
TM-MC ID:
NA
HIT ID:
TCM-ID ID:
389
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.677
SAscore:
2.43
Fsp3:
0.118
MCE-18:
19.0
NPscore:
1.328
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
3 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.97
MDCK Permeability:
1.3110421605233569e-05
Pgp-inhibitor:
0.016
Pgp-substrate:
0.93
F20%:
0.218
F30%:
0.991
HIA:
0.158
Distribution
PPB:
91.47760009765625%
BBB Penetration:
0.004
VD:
0.777
Fu:
13.11181640625%
Metabolism
CYP1A2 inhibitor:
0.954
CYP1A2 substrate:
0.953
CYP2C19 inhibitor:
0.187
CYP2C19 substrate:
0.063
CYP2C9 inhibitor:
0.636
CYP2C9 substrate:
0.866
CYP2D6 inhibitor:
0.507
CYP2D6 substrate:
0.866
CYP3A4 inhibitor:
0.574
CYP3A4 substrate:
0.163
Excretion
CL:
6.626
T1/2:
0.899
Toxicity
hERG Blockers:
0.117
H-HT:
0.074
DILI:
0.757
AMES Toxicity:
0.323
Rat Oral Acute Toxicity:
0.034
FDAMDD:
0.802
Skin Sensitization:
0.92
Carcinogencity:
0.025
Eye Corrosion:
0.007
Eye Irritation:
0.895
Respiratory Toxicity:
0.365
Environmental Toxicity
Bioconcentration Factors:
1.122
IGC50:
4.227
LC50FM:
4.87
LC50DM:
6.108
Tox21 Pathway
NR-AR:
0.012
NR-AR-LBD:
0.118
NR-AhR:
0.975
NR-Aromatase:
0.885
NR-ER:
0.837
NR-ER-LBD:
0.937
NR-PPAR-gamma:
0.964
SR-ARE:
0.884
SR-ATAD5:
0.876
SR-HSE:
0.761
SR-MMP:
0.955
SR-p53:
0.956
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
7 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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