Phytochemical Database for Neurological Disease

Phytochemical Name : beta-Rotunol

Pubchem CID : 5321005

Molecular formula: C15H22O2

Molecular weight : 234.330

Canonical SMILES : CC1=CC(=O)CC2(C1(CC(CC2)C(=C)C)O)C

Synonymes : beta-Rotunol|24405-57-0|(4aR,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one|AKOS032962635

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O2

Molecular weight (g/mol) : 234.330

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 70.180

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 2.600

Log P_o/w (XLOGP3) : 2.370

Log P_o/w (WLOGP) : 3.020

Log P_o/w (MLOGP) : 2.540

Log P_o/w (SILICOS-IT) : 3.310

Consensus Log P_o/w : 2.770

Water Solubility

Log S (ESOL) : -2.720

Solubility : 4.47E-01 mg/ml; 1.91E-03 mol/l

Class : Soluble

Log S (Ali) : -2.790

Solubility : 3.77E-01 mg/ml; 1.61E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.080

Solubility : 1.94E-01 mg/ml; 8.26E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.720

BBB permeant : 0.132

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) : -2.753

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids