Phytochemical Database for Neurological Disease

Phytochemical Name : Rhamnocitrin 3-rhamnoside

Pubchem CID : 44259556

Molecular formula: C22H22O10

Molecular weight : 446.400

Canonical SMILES : CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O

Synonymes : LMPK12112574

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H22O10

Molecular weight (g/mol) : 446.400

Num. heavy atoms : 32

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.320

Num. rotatable bonds : 4

Num. H-bond acceptors : 10

Num. H-bond donors : 5

Molar Refractivity : 111.440

Plasma TPSA : 159.050

Lipophilicity

Log P_o/w (iLOGP) : 2.240

Log P_o/w (XLOGP3) : 1.540

Log P_o/w (WLOGP) : 1.090

Log P_o/w (MLOGP) : -1.120

Log P_o/w (SILICOS-IT) : 1.020

Consensus Log P_o/w : 0.950

Water Solubility

Log S (ESOL) : -3.680

Solubility : 9.24E-02 mg/ml; 2.07E-04 mol/l

Class : Soluble

Log S (Ali) : -4.490

Solubility : 1.45E-02 mg/ml; 3.24E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.360

Solubility : 1.93E-01 mg/ml; 4.33E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 64.239

BBB permeant : -1.375

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 : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides