Phytochemical Database for Neurological Disease

Phytochemical Name : Isodihydrocostunolide

Pubchem CID : 24893995

Molecular formula: C15H22O2

Molecular weight : 234.330

Canonical SMILES : CC1CCCC(=CC2C(CC1)C(=C)C(=O)O2)C

Synonymes : Isodihydrocostunolide|CHEMBL481693

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O2

Molecular weight (g/mol) : 234.330

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 70.330

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.820

Log P_o/w (XLOGP3) : 3.210

Log P_o/w (WLOGP) : 3.630

Log P_o/w (MLOGP) : 3.350

Log P_o/w (SILICOS-IT) : 3.260

Consensus Log P_o/w : 3.250

Water Solubility

Log S (ESOL) : -3.320

Solubility : 1.13E-01 mg/ml; 4.84E-04 mol/l

Class : Soluble

Log S (Ali) : -3.430

Solubility : 8.62E-02 mg/ml; 3.68E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.070

Solubility : 1.99E-01 mg/ml; 8.49E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.033

BBB permeant : 0.508

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) : -2.413

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene lactones

Parent Level 1 : Sesquiterpene lactones