Phytochemical Database for Neurological Disease

Phytochemical Name : Kaempferol 7-alpha-L-arabinoside

Pubchem CID : 44258918

Molecular formula: C20H18O10

Molecular weight : 418.300

Canonical SMILES : C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O

Synonymes : Kaempferol 7-alpha-L-arabinoside|LMPK12111847

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H18O10

Molecular weight (g/mol) : 418.300

Num. heavy atoms : 30

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.250

Num. rotatable bonds : 3

Num. H-bond acceptors : 10

Num. H-bond donors : 6

Molar Refractivity : 102.170

Plasma TPSA : 170.050

Lipophilicity

Log P_o/w (iLOGP) : 1.530

Log P_o/w (XLOGP3) : 0.780

Log P_o/w (WLOGP) : 0.390

Log P_o/w (MLOGP) : -1.570

Log P_o/w (SILICOS-IT) : 0.380

Consensus Log P_o/w : 0.300

Water Solubility

Log S (ESOL) : -3.120

Solubility : 3.16E-01 mg/ml; 7.55E-04 mol/l

Class : Soluble

Log S (Ali) : -3.930

Solubility : 4.90E-02 mg/ml; 1.17E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.530

Solubility : 1.23E+00 mg/ml; 2.94E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 53.866

BBB permeant : -1.369

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