TCMPGID47098
BASIC INFORMATION
Ingredient name:
beta-amyrin
Source database:
ETCM2.0
Canonical SMILES:
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
Isomeric SMILES:
[C@@]12([C@]3(C(=CC[C@@H]1[C@@]1([C@@H](CC2)C([C@H](CC1)O)(C)C)C)[C@H]1[C@@](CC3)(CCC(C1)(C)C)C)C)C
InChI:
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
InChIKey:
JFSHUTJDVKUMTJ-QHPUVITPSA-N
IUPAC name:
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Molecular formula:
Molecular weight:
426.8
Physicochemical property:
LogS = -6.841, LogD = 5.888, LogP = 7.713
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.387
SAscore:
4.56
Fsp3:
0.933
MCE-18:
102.207
NPscore:
3.289
Lipinski Rule:
Accepted
Pfizer Rule:
Rejected
GSK Rule:
Rejected
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.133
MDCK Permeability:
7.64e-06
Pgp-inhibitor:
0.004
Pgp-substrate:
0.0
F20%:
0.835
F30%:
0.94
HIA:
0.008
Distribution
PPB:
97.32%
BBB Penetration:
0.081
VD:
1.259
Fu:
2.49%
Metabolism
CYP1A2 inhibitor:
0.035
CYP1A2 substrate:
0.392
CYP2C19 inhibitor:
0.083
CYP2C19 substrate:
0.952
CYP2C9 inhibitor:
0.144
CYP2C9 substrate:
0.58
CYP2D6 inhibitor:
0.104
CYP2D6 substrate:
0.674
CYP3A4 inhibitor:
0.428
CYP3A4 substrate:
0.461
Excretion
CL:
4.885
T1/2:
0.057
Toxicity
hERG Blockers:
0.081
H-HT:
0.172
DILI:
0.015
AMES Toxicity:
0.001
Rat Oral Acute Toxicity:
0.321
FDAMDD:
0.972
Skin Sensitization:
0.671
Carcinogencity:
0.019
Eye Corrosion:
0.254
Eye Irritation:
0.533
Respiratory Toxicity:
0.97
Environmental Toxicity
Bioconcentration Factors:
3.114
IGC50:
5.655
LC50FM:
7.177
LC50DM:
6.798
Tox21 Pathway
NR-AR:
0.095
NR-AR-LBD:
0.106
NR-AhR:
0.011
NR-Aromatase:
0.302
NR-ER:
0.335
NR-ER-LBD:
0.375
NR-PPAR-gamma:
0.104
SR-ARE:
0.183
SR-ATAD5:
0.087
SR-HSE:
0.056
SR-MMP:
0.752
SR-p53:
0.012
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
0 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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