Phytochemical Database for Neurological Disease

Phytochemical Name : 5,9,14-Trimethyl-4,12-dioxa-tricyclo[9.3.0.0^3,5^]tetradeca-1(11),8,13-trien-2-one

Pubchem CID : 139069309

Molecular formula: C15H18O3

Molecular weight : 246.300

Canonical SMILES : CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C

Synonymes : Zederone|5,9,14-Trimethyl-4,12-dioxa-tricyclo[9.3.0.0^3,5^]tetradeca-1(11),8,13-trien- 2-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O3

Molecular weight (g/mol) : 246.300

Num. heavy atoms : 18

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.530

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 68.900

Plasma TPSA : 42.740

Lipophilicity

Log P_o/w (iLOGP) : 2.690

Log P_o/w (XLOGP3) : 2.500

Log P_o/w (WLOGP) : 3.210

Log P_o/w (MLOGP) : 1.520

Log P_o/w (SILICOS-IT) : 3.830

Consensus Log P_o/w : 2.750

Water Solubility

Log S (ESOL) : -3.150

Solubility : 1.75E-01 mg/ml; 7.12E-04 mol/l

Class : Soluble

Log S (Ali) : -3.040

Solubility : 2.23E-01 mg/ml; 9.06E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.130

Solubility : 1.80E-02 mg/ml; 7.33E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.194

BBB permeant : 0.380

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) : -2.848

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