Phytochemical Database for Neurological Disease

Phytochemical Name : beta-Oplopenone

Pubchem CID : 14038847

Molecular formula: C15H24O

Molecular weight : 220.350

Canonical SMILES : CC(C)C1CCC(=C)C2C1C(CC2)C(=O)C

Synonymes : beta-Oplopenone|Q67879728|28305-60-4

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O

Molecular weight (g/mol) : 220.350

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 69.720

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.960

Log P_o/w (XLOGP3) : 3.530

Log P_o/w (WLOGP) : 3.840

Log P_o/w (MLOGP) : 3.560

Log P_o/w (SILICOS-IT) : 3.660

Consensus Log P_o/w : 3.510

Water Solubility

Log S (ESOL) : -3.300

Solubility : 1.11E-01 mg/ml; 5.03E-04 mol/l

Class : Soluble

Log S (Ali) : -3.570

Solubility : 5.89E-02 mg/ml; 2.67E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.010

Solubility : 2.17E-01 mg/ml; 9.84E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.587

BBB permeant : 0.709

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.019

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