Phytochemical Database for Neurological Disease

Phytochemical Name : 6,12-Dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

Pubchem CID : 74428114

Molecular formula: C20H28O6

Molecular weight : 364.400

Canonical SMILES : CC12CC(CC(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O)O

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H28O6

Molecular weight (g/mol) : 364.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 4

Molar Refractivity : 94.450

Plasma TPSA : 115.060

Lipophilicity

Log P_o/w (iLOGP) : 1.610

Log P_o/w (XLOGP3) : 0.900

Log P_o/w (WLOGP) : 2.050

Log P_o/w (MLOGP) : 1.980

Log P_o/w (SILICOS-IT) : 1.730

Consensus Log P_o/w : 1.650

Water Solubility

Log S (ESOL) : -2.530

Solubility : 1.06E+00 mg/ml; 2.92E-03 mol/l

Class : Soluble

Log S (Ali) : -2.900

Solubility : 4.57E-01 mg/ml; 1.25E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.780

Solubility : 6.06E+00 mg/ml; 1.66E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 48.643

BBB permeant : -0.707

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

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