Phytochemical Database for Neurological Disease

Phytochemical Name : [(6S,7S,10R)-4,10,11,11-tetramethyl-3-oxo-6-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

Pubchem CID : 46173924

Molecular formula: C17H24O3

Molecular weight : 276.400

Canonical SMILES : CC1CCC2C(C3=C(C(=O)CC13C2(C)C)C)OC(=O)C

Synonymes : Sugeonyl acetate|CHEBI:81142|C17506|Q27155099

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H24O3

Molecular weight (g/mol) : 276.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.760

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 77.980

Plasma TPSA : 43.370

Lipophilicity

Log P_o/w (iLOGP) : 2.570

Log P_o/w (XLOGP3) : 2.670

Log P_o/w (WLOGP) : 3.280

Log P_o/w (MLOGP) : 2.960

Log P_o/w (SILICOS-IT) : 3.510

Consensus Log P_o/w : 3.000

Water Solubility

Log S (ESOL) : -3.100

Solubility : 2.18E-01 mg/ml; 7.88E-04 mol/l

Class : Soluble

Log S (Ali) : -3.230

Solubility : 1.62E-01 mg/ml; 5.85E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.700

Solubility : 5.55E-02 mg/ml; 2.01E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.258

BBB permeant : 0.147

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.966

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