Phytochemical Database for Neurological Disease

Phytochemical Name : Gossypetin 3,4'-dimethyl ether

Pubchem CID : 5321861

Molecular formula: C17H14O8

Molecular weight : 346.300

Canonical SMILES : COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O

Synonymes : Gossypetin 3,4'-dimethyl ether|5,7,8,3'-Tetrahydroxy-3,4'-dimethoxy flavone|LMPK12113239

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H14O8

Molecular weight (g/mol) : 346.300

Num. heavy atoms : 25

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.120

Num. rotatable bonds : 3

Num. H-bond acceptors : 8

Num. H-bond donors : 4

Molar Refractivity : 89.000

Plasma TPSA : 129.590

Lipophilicity

Log P_o/w (iLOGP) : 2.400

Log P_o/w (XLOGP3) : 2.460

Log P_o/w (WLOGP) : 2.300

Log P_o/w (MLOGP) : -0.590

Log P_o/w (SILICOS-IT) : 2.120

Consensus Log P_o/w : 1.740

Water Solubility

Log S (ESOL) : -3.810

Solubility : 5.33E-02 mg/ml; 1.54E-04 mol/l

Class : Soluble

Log S (Ali) : -4.830

Solubility : 5.18E-03 mg/ml; 1.50E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.050

Solubility : 3.10E-02 mg/ml; 8.95E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 72.941

BBB permeant : -1.486

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : O-methylated flavonoids

Parent Level 1 : 4'-O-methylated flavonoids