Phytochemical Database for Neurological Disease

Phytochemical Name : delfinidin-3-O-glucoside

Pubchem CID : 102515359

Molecular formula: C21H19O12-

Molecular weight : 463.400

Canonical SMILES : C1=C(C=C(C(=C1O)[O-])O)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O

Synonymes : delfinidin-3-O-glucoside|delphinidin-3-O-beta-D-glucoside

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H19O12-

Molecular weight (g/mol) : 463.400

Num. heavy atoms : 33

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 4

Num. H-bond acceptors : 12

Num. H-bond donors : 7

Molar Refractivity : 33.690

Plasma TPSA : 69.560

Lipophilicity

Log P_o/w (iLOGP) : 0.880

Log P_o/w (XLOGP3) : -3.170

Log P_o/w (WLOGP) : -1.590

Log P_o/w (MLOGP) : -3.440

Log P_o/w (SILICOS-IT) : -0.670

Consensus Log P_o/w : -1.600

Water Solubility

Log S (ESOL) : 1.410

Solubility : 3.37E+03 mg/ml; 2.57E+01 mol/l

Class : Highly soluble

Log S (Ali) : 2.280

Solubility : 2.48E+04 mg/ml; 1.89E+02 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : 0.660

Solubility : 5.97E+02 mg/ml; 4.55E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 27.106

BBB permeant : -1.395

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) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides