Phytochemical Database for Neurological Disease

Phytochemical Name : (5E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one

Pubchem CID : 153274529

Molecular formula: C15H18O2

Molecular weight : 230.300

Canonical SMILES : CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O2

Molecular weight (g/mol) : 230.300

Num. heavy atoms : 17

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.400

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 69.420

Plasma TPSA : 30.210

Lipophilicity

Log P_o/w (iLOGP) : 2.810

Log P_o/w (XLOGP3) : 2.900

Log P_o/w (WLOGP) : 4.000

Log P_o/w (MLOGP) : 2.320

Log P_o/w (SILICOS-IT) : 3.960

Consensus Log P_o/w : 3.200

Water Solubility

Log S (ESOL) : -3.310

Solubility : 1.12E-01 mg/ml; 4.87E-04 mol/l

Class : Soluble

Log S (Ali) : -3.190

Solubility : 1.47E-01 mg/ml; 6.38E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.400

Solubility : 9.25E-03 mg/ml; 4.02E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.599

BBB permeant : 0.439

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.214

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