Phytochemical Database for Neurological Disease

Phytochemical Name : (1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Pubchem CID : 146158953

Molecular formula: C30H50O

Molecular weight : 426.700

Canonical SMILES : CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

Synonymes : 469-38-5

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 : 0.930

Num. rotatable bonds : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 135.140

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 5.170

Log P_o/w (XLOGP3) : 9.780

Log P_o/w (WLOGP) : 8.170

Log P_o/w (MLOGP) : 6.920

Log P_o/w (SILICOS-IT) : 7.520

Consensus Log P_o/w : 7.510

Water Solubility

Log S (ESOL) : -8.380

Solubility : 1.77E-06 mg/ml; 4.14E-09 mol/l

Class : Poorly soluble

Log S (Ali) : -10.120

Solubility : 3.20E-08 mg/ml; 7.50E-11 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -6.870

Solubility : 5.77E-05 mg/ml; 1.35E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.248

BBB permeant : 0.794

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) : -2.737

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Cycloartanols and derivatives

Parent Level 1 : Cycloartanols and derivatives