Phytochemical Database for Neurological Disease

Phytochemical Name : CID 14160551

Pubchem CID : 14160551

Molecular formula: C19H24O6

Molecular weight : 348.400

Canonical SMILES : CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O)O

Synonymes : 63351-80-4|7,12-Dihydroxy-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 : C19H24O6

Molecular weight (g/mol) : 348.400

Num. heavy atoms : 25

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.790

Num. rotatable bonds : 1

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 87.300

Plasma TPSA : 104.060

Lipophilicity

Log P_o/w (iLOGP) : 1.920

Log P_o/w (XLOGP3) : 0.380

Log P_o/w (WLOGP) : 1.110

Log P_o/w (MLOGP) : 1.750

Log P_o/w (SILICOS-IT) : 1.320

Consensus Log P_o/w : 1.300

Water Solubility

Log S (ESOL) : -2.170

Solubility : 2.34E+00 mg/ml; 6.71E-03 mol/l

Class : Soluble

Log S (Ali) : -2.130

Solubility : 2.58E+00 mg/ml; 7.40E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.480

Solubility : 1.15E+01 mg/ml; 3.30E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 70.394

BBB permeant : -0.475

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