TCMPG

TCMPGID47175

BASIC INFORMATION

Ingredient name:

beta-sitosterol

Source database:

HERB2.0,HIT2.0,TCMID,TCMIO,TCMSID,TCMSP,TCM_Suite

Canonical SMILES:

CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C

Isomeric SMILES:

[C@H]12[C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC[C@@]1([C@H](CC2)[C@@H](CC[C@H](C(C)C)CC)C)C

InChI:

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h10,19-22,24-27,30H,7-9,11-18H2,1-6H3

InChIKey:

SXXCAAVOWOSERF-UHFFFAOYSA-N

IUPAC name:

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Molecular formula:

Molecular weight:

414.718

Physicochemical property:

LogS = -6.873, LogD = 6.868, LogP = 8.025

Structure

CROSS REFERENCES

PubChem CID:

222284

CAS ID:

83-46-5

ChEMBL ID:

CHEMBL221542

SymMap ID:

2553| 0034| 0480| 2529

NPASS ID:

NPC230301

TCMID ID:

23097| 23410| 34628| 19967| 37191

TCMSP ID:

MOL000359

TM-MC ID:

HIT ID:

C1178

TCM-ID ID:

6245

Drug Bank ID:

DB14038

HERB ID:

HBIN018278

MEDICINAL CHEMISTRY

QED:

0.436

SAscore:

4.388

Fsp³:

0.931

MCE-18:

68.464

NPscore:

2.681

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:

-4.679

MDCK Permeability:

1.07e-05

Pgp-inhibitor:

0.972

Pgp-substrate:

0.092

F_20%:

0.889

F_30%:

0.054

HIA:

0.002

Distribution

PPB:

93.38%

BBB Penetration:

0.136

VD:

1.484

Fu:

1.30%

Metabolism

CYP1A2 inhibitor:

0.095

CYP1A2 substrate:

0.526

CYP2C19 inhibitor:

0.143

CYP2C19 substrate:

0.923

CYP2C9 inhibitor:

0.208

CYP2C9 substrate:

0.131

CYP2D6 inhibitor:

0.142

CYP2D6 substrate:

0.344

CYP3A4 inhibitor:

0.538

CYP3A4 substrate:

0.731

Excretion

CL:

7.21

T_1/2:

0.049

Toxicity

hERG Blockers:

0.875

H-HT:

0.131

DILI:

0.551

AMES Toxicity:

0.002

Rat Oral Acute Toxicity:

0.003

FDAMDD:

0.214

Skin Sensitization:

0.963

Carcinogencity:

0.12

Eye Corrosion:

0.943

Eye Irritation:

0.869

Respiratory Toxicity:

0.464

Environmental Toxicity

Bioconcentration Factors:

2.862

IGC₅₀:

5.005

LC₅₀FM:

5.81

LC₅₀DM:

5.742

Tox21 Pathway

NR-AR:

0.03

NR-AR-LBD:

0.017

NR-AhR:

0.0

NR-Aromatase:

0.067

NR-ER:

0.232

NR-ER-LBD:

0.448

NR-PPAR-gamma:

0.006

SR-ARE:

0.141

SR-ATAD5:

0.006

SR-HSE:

0.078

SR-MMP:

0.737

SR-p53:

0.101

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

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