Phytochemical Database for Neurological Disease

Phytochemical Name : 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one

Pubchem CID : 4481260

Molecular formula: C21H20O11

Molecular weight : 448.400

Canonical SMILES : C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H20O11

Molecular weight (g/mol) : 448.400

Num. heavy atoms : 32

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.290

Num. rotatable bonds : 4

Num. H-bond acceptors : 11

Num. H-bond donors : 7

Molar Refractivity : 107.250

Plasma TPSA : 190.280

Lipophilicity

Log P_o/w (iLOGP) : 1.120

Log P_o/w (XLOGP3) : -1.180

Log P_o/w (WLOGP) : -0.290

Log P_o/w (MLOGP) : -2.340

Log P_o/w (SILICOS-IT) : -0.120

Consensus Log P_o/w : -0.560

Water Solubility

Log S (ESOL) : -1.980

Solubility : 4.67E+00 mg/ml; 1.04E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.320

Solubility : 2.13E+00 mg/ml; 4.76E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.100

Solubility : 3.55E+00 mg/ml; 7.91E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 38.826

BBB permeant : -1.359

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) : -2.737

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides