Phytochemical Database for Neurological Disease

Phytochemical Name : peonidin-3-O-beta-D-glucoside

Pubchem CID : 122706400

Molecular formula: C22H21O11-

Molecular weight : 461.400

Canonical SMILES : COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)[O-]

Synonymes : peonidin-3-O-beta-D-glucoside

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H21O11-

Molecular weight (g/mol) : 461.400

Num. heavy atoms : 33

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.320

Num. rotatable bonds : 5

Num. H-bond acceptors : 11

Num. H-bond donors : 5

Molar Refractivity : 109.830

Plasma TPSA : 182.110

Lipophilicity

Log P_o/w (iLOGP) : 1.690

Log P_o/w (XLOGP3) : -0.860

Log P_o/w (WLOGP) : 0.450

Log P_o/w (MLOGP) : -2.120

Log P_o/w (SILICOS-IT) : 0.420

Consensus Log P_o/w : -0.080

Water Solubility

Log S (ESOL) : -2.190

Solubility : 3.00E+00 mg/ml; 6.49E-03 mol/l

Class : Soluble

Log S (Ali) : -2.480

Solubility : 1.52E+00 mg/ml; 3.29E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.790

Solubility : 7.47E-01 mg/ml; 1.62E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 42.555

BBB permeant : -1.165

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) : -2.778

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides