Phytochemical Database for Neurological Disease

Phytochemical Name : Digallate

Pubchem CID : 54711004

Molecular formula: C14H9O9-

Molecular weight : 321.210

Canonical SMILES : C1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

Synonymes : digallate|3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate|CHEBI:17866|Q27102674

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H9O9-

Molecular weight (g/mol) : 321.210

Num. heavy atoms : 23

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.400

Num. rotatable bonds : 4

Num. H-bond acceptors : 9

Num. H-bond donors : 5

Molar Refractivity : 100.470

Plasma TPSA : 51.160

Lipophilicity

Log P_o/w (iLOGP) : 3.370

Log P_o/w (XLOGP3) : 2.570

Log P_o/w (WLOGP) : 2.460

Log P_o/w (MLOGP) : 1.980

Log P_o/w (SILICOS-IT) : 3.490

Consensus Log P_o/w : 2.770

Water Solubility

Log S (ESOL) : -3.730

Solubility : 6.31E-02 mg/ml; 1.85E-04 mol/l

Class : Soluble

Log S (Ali) : -3.290

Solubility : 1.74E-01 mg/ml; 5.10E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.280

Solubility : 1.78E-03 mg/ml; 5.20E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 50.445

BBB permeant : -1.396

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Depsides and depsidones

Parent Level 1 : Depsides and depsidones