Phytochemical Database for Neurological Disease

Phytochemical Name : (6E,10S)-6,10-dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione

Pubchem CID : 10421549

Molecular formula: C15H22O2

Molecular weight : 234.330

Canonical SMILES : CC1CCC=C(CC(=O)C(=C(C)C)CC1=O)C

Synonymes : Dehydrocurdione|(6E,10S)-6,10-dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione|SCHEMBL2987887|CHEBI:80816|CHEBI:181924|DTXSID001317056|HY-N8160|CS-0140220|C16949

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 : 0.600

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 71.560

Plasma TPSA : 34.140

Lipophilicity

Log P_o/w (iLOGP) : 2.530

Log P_o/w (XLOGP3) : 2.780

Log P_o/w (WLOGP) : 3.620

Log P_o/w (MLOGP) : 2.450

Log P_o/w (SILICOS-IT) : 3.620

Consensus Log P_o/w : 3.000

Water Solubility

Log S (ESOL) : -3.040

Solubility : 2.12E-01 mg/ml; 9.03E-04 mol/l

Class : Soluble

Log S (Ali) : -3.150

Solubility : 1.65E-01 mg/ml; 7.03E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.550

Solubility : 6.63E-02 mg/ml; 2.83E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.068

BBB permeant : 0.447

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) : -2.442

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Germacrane sesquiterpenoids