Phytochemical Database for Neurological Disease

Phytochemical Name : (2E)-2-[(3Z,7Z)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal

Pubchem CID : 102056120

Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1=CCC(=C(C)C=O)C(=O)CC(=CCC1)C

Synonymes : Germacrone-13-al

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2

Molecular weight (g/mol) : 232.320

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.470

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 71.080

Plasma TPSA : 34.140

Lipophilicity

Log P_o/w (iLOGP) : 2.450

Log P_o/w (XLOGP3) : 2.090

Log P_o/w (WLOGP) : 3.540

Log P_o/w (MLOGP) : 2.360

Log P_o/w (SILICOS-IT) : 3.620

Consensus Log P_o/w : 2.810

Water Solubility

Log S (ESOL) : -2.530

Solubility : 6.84E-01 mg/ml; 2.94E-03 mol/l

Class : Soluble

Log S (Ali) : -2.440

Solubility : 8.49E-01 mg/ml; 3.66E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.200

Solubility : 1.46E-01 mg/ml; 6.28E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.726

BBB permeant : 0.473

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) : -2.769

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