Phytochemical Database for Neurological Disease

Phytochemical Name : Anisomelic acid

Pubchem CID : 5358705

Molecular formula: C20H26O4

Molecular weight : 330.400

Canonical SMILES : CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O

Synonymes : ANISOMELIC ACID|(6E,10Z,14Z)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid|59632-76-7|SCHEMBL15576177|DTXSID20418461|NSC272354|NSC-272354

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26O4

Molecular weight (g/mol) : 330.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.500

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 95.190

Plasma TPSA : 63.600

Lipophilicity

Log P_o/w (iLOGP) : 2.660

Log P_o/w (XLOGP3) : 2.710

Log P_o/w (WLOGP) : 4.340

Log P_o/w (MLOGP) : 3.360

Log P_o/w (SILICOS-IT) : 3.220

Consensus Log P_o/w : 3.260

Water Solubility

Log S (ESOL) : -3.530

Solubility : 9.75E-02 mg/ml; 2.95E-04 mol/l

Class : Soluble

Log S (Ali) : -3.700

Solubility : 6.61E-02 mg/ml; 2.00E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.260

Solubility : 1.82E-01 mg/ml; 5.51E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.632

BBB permeant : 0.292

P-gp substrate : No

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) : -2.753

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Diterpene lactones