TCMPGID52323
BASIC INFORMATION
Ingredient name:
protopanaxatriol
Source database:
HERB2.0,TCM2COVID,TCMID,TCMIO,TCMSID,TCMSP
Canonical SMILES:
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C
Isomeric SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](C[C@@H]2O)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(O)C)C)C)C)(C)C)O
InChI:
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
InChIKey:
SHCBCKBYTHZQGZ-DLHMIPLTSA-N
IUPAC name:
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Molecular formula:
Molecular weight:
476.7
Physicochemical property:
LogS = -4.717, LogD = 4.807, LogP = 5.015
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:
0.406
SAscore:
5.052
Fsp3:
0.933
MCE-18:
90.517
NPscore:
3.367
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Rejected
Golden Triangle:
Accepted
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:
-4.813
MDCK Permeability:
3.81e-05
Pgp-inhibitor:
0.865
Pgp-substrate:
0.088
F20%:
0.976
F30%:
0.925
HIA:
0.012
Distribution
PPB:
90.49%
BBB Penetration:
0.07
VD:
1.056
Fu:
4.37%
Metabolism
CYP1A2 inhibitor:
0.014
CYP1A2 substrate:
0.175
CYP2C19 inhibitor:
0.041
CYP2C19 substrate:
0.873
CYP2C9 inhibitor:
0.167
CYP2C9 substrate:
0.634
CYP2D6 inhibitor:
0.006
CYP2D6 substrate:
0.128
CYP3A4 inhibitor:
0.418
CYP3A4 substrate:
0.232
Excretion
CL:
5.059
T1/2:
0.18
Toxicity
hERG Blockers:
0.09
H-HT:
0.297
DILI:
0.012
AMES Toxicity:
0.002
Rat Oral Acute Toxicity:
0.216
FDAMDD:
0.184
Skin Sensitization:
0.647
Carcinogencity:
0.006
Eye Corrosion:
0.068
Eye Irritation:
0.143
Respiratory Toxicity:
0.895
Environmental Toxicity
Bioconcentration Factors:
2.19
IGC50:
5.125
LC50FM:
6.606
LC50DM:
6.724
Tox21 Pathway
NR-AR:
0.031
NR-AR-LBD:
0.016
NR-AhR:
0.002
NR-Aromatase:
0.13
NR-ER:
0.145
NR-ER-LBD:
0.028
NR-PPAR-gamma:
0.007
SR-ARE:
0.05
SR-ATAD5:
0.026
SR-HSE:
0.065
SR-MMP:
0.904
SR-p53:
0.105
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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