Phytochemical Database for Neurological Disease

Phytochemical Name : Selina-4(14),7(11)-dien-8-one

Pubchem CID : 13986099

Molecular formula: C15H22O

Molecular weight : 218.330

Canonical SMILES : CC(=C1CC2C(=C)CCCC2(CC1=O)C)C

Synonymes : Selina-4(14),7(11)-dien-8-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O

Molecular weight (g/mol) : 218.330

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 68.980

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.780

Log P_o/w (XLOGP3) : 3.750

Log P_o/w (WLOGP) : 4.050

Log P_o/w (MLOGP) : 3.460

Log P_o/w (SILICOS-IT) : 4.210

Consensus Log P_o/w : 3.650

Water Solubility

Log S (ESOL) : -3.560

Solubility : 6.07E-02 mg/ml; 2.78E-04 mol/l

Class : Soluble

Log S (Ali) : -3.800

Solubility : 3.45E-02 mg/ml; 1.58E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.890

Solubility : 2.83E-02 mg/ml; 1.29E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.223

BBB permeant : 0.613

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.800

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids