Phytochemical Database for Neurological Disease

Phytochemical Name : (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

Pubchem CID : 23786427

Molecular formula: C21H34O4

Molecular weight : 350.500

Canonical SMILES : CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O

Synonymes : (5R)-5-HYDROXY-1-(4-HYDROXY-3-METHOXYPHENYL)TETRADECAN-3-ONE|MEGxp0_001219|ACon1_001270|CHEBI:143749|NCGC00169514-01|BRD-K96944268-001-01-4

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H34O4

Molecular weight (g/mol) : 350.500

Num. heavy atoms : 25

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.670

Num. rotatable bonds : 14

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 103.780

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 4.250

Log P_o/w (XLOGP3) : 5.270

Log P_o/w (WLOGP) : 4.790

Log P_o/w (MLOGP) : 3.060

Log P_o/w (SILICOS-IT) : 5.710

Consensus Log P_o/w : 4.620

Water Solubility

Log S (ESOL) : -4.590

Solubility : 9.08E-03 mg/ml; 2.59E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.420

Solubility : 1.33E-04 mg/ml; 3.79E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.170

Solubility : 2.36E-04 mg/ml; 6.73E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.029

BBB permeant : -0.877

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.759

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Methoxyphenols

Parent Level 1 : Gingerols