Phytochemical Database for Neurological Disease

Phytochemical Name : Granatin A

Pubchem CID : 131752596

Molecular formula: C34H24O22

Molecular weight : 784.500

Canonical SMILES : C1C2C3C(C(C(O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)O

Synonymes : Granatin A|DTXSID301030261|1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose|161205-11-4

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C34H24O22

Molecular weight (g/mol) : 784.500

Num. heavy atoms : 56

Num. arom. heavy atoms : 18

Fraction Csp3 : 0.260

Num. rotatable bonds : 0

Num. H-bond acceptors : 22

Num. H-bond donors : 12

Molar Refractivity : 171.310

Plasma TPSA : 374.260

Lipophilicity

Log P_o/w (iLOGP) : -0.200

Log P_o/w (XLOGP3) : -1.930

Log P_o/w (WLOGP) : -2.010

Log P_o/w (MLOGP) : -4.010

Log P_o/w (SILICOS-IT) : -2.700

Consensus Log P_o/w : -2.170

Water Solubility

Log S (ESOL) : -3.730

Solubility : 1.47E-01 mg/ml; 1.88E-04 mol/l

Class : Soluble

Log S (Ali) : -5.410

Solubility : 3.07E-03 mg/ml; 3.91E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -0.880

Solubility : 1.03E+02 mg/ml; 1.32E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -2.311

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 : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins