Phytochemical Database for Neurological Disease

Phytochemical Name : Rotundene

Pubchem CID : 25203405

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1CCC2C1CC3CCC2(C=C3C)C

Synonymes : rotundene|Q67880167|1,4,6-Trimethyl-1,2,3,3a,4,7,8,8a-octahydro-4,7-ethanoazulene|65128-08-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24

Molecular weight (g/mol) : 204.350

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 67.140

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.260

Log P_o/w (XLOGP3) : 4.990

Log P_o/w (WLOGP) : 4.420

Log P_o/w (MLOGP) : 5.650

Log P_o/w (SILICOS-IT) : 3.700

Consensus Log P_o/w : 4.400

Water Solubility

Log S (ESOL) : -4.250

Solubility : 1.15E-02 mg/ml; 5.61E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.730

Solubility : 3.81E-03 mg/ml; 1.86E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.190

Solubility : 1.31E-01 mg/ml; 6.43E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.987

BBB permeant : 0.836

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) : -1.977

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Unsaturated hydrocarbons

Subclass : Branched unsaturated hydrocarbons

Parent Level 1 : Branched unsaturated hydrocarbons