Phytochemical Database for Neurological Disease

Phytochemical Name : 10-Dehydrogingerdione

Pubchem CID : 5316450

Molecular formula: C21H30O4

Molecular weight : 346.500

Canonical SMILES : CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O

Synonymes : 10-Dehydrogingerdione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H30O4

Molecular weight (g/mol) : 346.500

Num. heavy atoms : 25

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.480

Num. rotatable bonds : 12

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 104.030

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 3.720

Log P_o/w (XLOGP3) : 6.850

Log P_o/w (WLOGP) : 5.460

Log P_o/w (MLOGP) : 2.890

Log P_o/w (SILICOS-IT) : 5.360

Consensus Log P_o/w : 4.860

Water Solubility

Log S (ESOL) : -5.690

Solubility : 7.09E-04 mg/ml; 2.05E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.060

Solubility : 3.01E-06 mg/ml; 8.68E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.090

Solubility : 2.80E-03 mg/ml; 8.09E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.420

BBB permeant : -0.612

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.745

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Methoxyphenols

Parent Level 1 : Methoxyphenols