Phytochemical Database for Neurological Disease

Phytochemical Name : Acanthoic acid

Pubchem CID : 9817887

Molecular formula: C20H30O2

Molecular weight : 302.500

Canonical SMILES : CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O

Synonymes : (-)-Acanthoic acid|acanthoic acid|119290-87-8|CHEMBL512490|1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,7S,8aS,10aS)-|SCHEMBL266801|DTXSID50904822|BDBM50241876|AKOS040747755

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H30O2

Molecular weight (g/mol) : 302.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 91.960

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.050

Log P_o/w (XLOGP3) : 5.530

Log P_o/w (WLOGP) : 5.210

Log P_o/w (MLOGP) : 4.540

Log P_o/w (SILICOS-IT) : 4.440

Consensus Log P_o/w : 4.550

Water Solubility

Log S (ESOL) : -5.070

Solubility : 2.59E-03 mg/ml; 8.57E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.070

Solubility : 2.56E-04 mg/ml; 8.45E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -3.990

Solubility : 3.09E-02 mg/ml; 1.02E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.240

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) : -2.731

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Diterpenoids