Phytochemical Database for Neurological Disease

Phytochemical Name : 4-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Pubchem CID : 131752273

Molecular formula: C19H24O5

Molecular weight : 332.400

Canonical SMILES : CC12CCCC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O

Synonymes : CHEBI:175250|4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H24O5

Molecular weight (g/mol) : 332.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.790

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 86.140

Plasma TPSA : 83.830

Lipophilicity

Log P_o/w (iLOGP) : 2.030

Log P_o/w (XLOGP3) : 1.310

Log P_o/w (WLOGP) : 2.140

Log P_o/w (MLOGP) : 2.560

Log P_o/w (SILICOS-IT) : 2.220

Consensus Log P_o/w : 2.050

Water Solubility

Log S (ESOL) : -2.660

Solubility : 7.27E-01 mg/ml; 2.19E-03 mol/l

Class : Soluble

Log S (Ali) : -2.670

Solubility : 7.09E-01 mg/ml; 2.13E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.300

Solubility : 1.68E+00 mg/ml; 5.06E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.199

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Gibberellins