Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

Pubchem CID : 5255901

Molecular formula: C15H22O2

Molecular weight : 234.330

Canonical SMILES : CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O

Synonymes : FT-0775559|5,8-Epoxy-7(11),10(14)-guaiadien-8-ol|2-methyl-6-methylidene-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.0^{1,5}]undecan-8-ol

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 : 0.730

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 69.250

Plasma TPSA : 29.460

Lipophilicity

Log P_o/w (iLOGP) : 2.930

Log P_o/w (XLOGP3) : 2.230

Log P_o/w (WLOGP) : 3.180

Log P_o/w (MLOGP) : 3.040

Log P_o/w (SILICOS-IT) : 3.240

Consensus Log P_o/w : 2.920

Water Solubility

Log S (ESOL) : -2.700

Solubility : 4.70E-01 mg/ml; 2.01E-03 mol/l

Class : Soluble

Log S (Ali) : -2.480

Solubility : 7.69E-01 mg/ml; 3.28E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.920

Solubility : 2.84E-01 mg/ml; 1.21E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.613

BBB permeant : 0.545

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) : -2.950

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Guaianes