Phytochemical Database for Neurological Disease

Phytochemical Name : Rotundenol

Pubchem CID : 71439359

Molecular formula: C15H24O

Molecular weight : 220.350

Canonical SMILES : CC1CCC2C1CC3CCC2(C(C3=C)O)C

Synonymes : Rotundenol|65128-09-8

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O

Molecular weight (g/mol) : 220.350

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 68.300

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.990

Log P_o/w (XLOGP3) : 3.700

Log P_o/w (WLOGP) : 3.390

Log P_o/w (MLOGP) : 3.670

Log P_o/w (SILICOS-IT) : 3.060

Consensus Log P_o/w : 3.360

Water Solubility

Log S (ESOL) : -3.540

Solubility : 6.40E-02 mg/ml; 2.90E-04 mol/l

Class : Soluble

Log S (Ali) : -3.820

Solubility : 3.37E-02 mg/ml; 1.53E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.640

Solubility : 5.09E-01 mg/ml; 2.31E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.779

BBB permeant : 0.675

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) : -2.424

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Rotundane sesquiterpenoids