Phytochemical Database for Neurological Disease

Phytochemical Name : (3S,10S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Pubchem CID : 91744939

Molecular formula: C30H50O

Molecular weight : 426.700

Canonical SMILES : CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H50O

Molecular weight (g/mol) : 426.700

Num. heavy atoms : 31

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 137.040

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 5.090

Log P_o/w (XLOGP3) : 8.910

Log P_o/w (WLOGP) : 8.480

Log P_o/w (MLOGP) : 6.820

Log P_o/w (SILICOS-IT) : 7.790

Consensus Log P_o/w : 7.420

Water Solubility

Log S (ESOL) : -7.830

Solubility : 6.24E-06 mg/ml; 1.46E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -9.220

Solubility : 2.56E-07 mg/ml; 6.00E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.200

Solubility : 2.71E-05 mg/ml; 6.35E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.119

BBB permeant : 0.683

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.926

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids