Phytochemical Database for Neurological Disease

Phytochemical Name : Procurcumadiol

Pubchem CID : 14633011

Molecular formula: C15H22O3

Molecular weight : 250.330

Canonical SMILES : CC1=CC(=O)C(=C(C)C)CC2(C1CCC2(C)O)O

Synonymes : PROCURCUMADIOL|3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one|CHEBI:138762

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O3

Molecular weight (g/mol) : 250.330

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 71.640

Plasma TPSA : 57.530

Lipophilicity

Log P_o/w (iLOGP) : 2.300

Log P_o/w (XLOGP3) : 1.280

Log P_o/w (WLOGP) : 2.130

Log P_o/w (MLOGP) : 1.660

Log P_o/w (SILICOS-IT) : 2.520

Consensus Log P_o/w : 1.980

Water Solubility

Log S (ESOL) : -2.200

Solubility : 1.59E+00 mg/ml; 6.33E-03 mol/l

Class : Soluble

Log S (Ali) : -2.090

Solubility : 2.05E+00 mg/ml; 8.17E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.480

Solubility : 8.35E-01 mg/ml; 3.33E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.526

BBB permeant : -0.053

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) : -3.958

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