Phytochemical Database for Neurological Disease

Phytochemical Name : Kaempferol 3-arabinofuranoside 7-rhamnofuranoside

Pubchem CID : 73715821

Molecular formula: C26H28O14

Molecular weight : 564.500

Canonical SMILES : CC(C1C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(O4)CO)O)O)C5=CC=C(C=C5)O)O)O)O)O

Synonymes : Ternoside|Kaempferol 3-arabinofuranoside 7-rhamnofuranoside

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C26H28O14

Molecular weight (g/mol) : 564.500

Num. heavy atoms : 40

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.420

Num. rotatable bonds : 7

Num. H-bond acceptors : 14

Num. H-bond donors : 8

Molar Refractivity : 133.130

Plasma TPSA : 228.970

Lipophilicity

Log P_o/w (iLOGP) : 2.740

Log P_o/w (XLOGP3) : 0.580

Log P_o/w (WLOGP) : -1.100

Log P_o/w (MLOGP) : -2.890

Log P_o/w (SILICOS-IT) : -0.700

Consensus Log P_o/w : -0.280

Water Solubility

Log S (ESOL) : -3.540

Solubility : 1.63E-01 mg/ml; 2.89E-04 mol/l

Class : Soluble

Log S (Ali) : -4.960

Solubility : 6.17E-03 mg/ml; 1.09E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.450

Solubility : 2.00E+01 mg/ml; 3.55E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 34.410

BBB permeant : -1.813

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 : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides