Phytochemical Database for Neurological Disease

Phytochemical Name : 3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Pubchem CID : 131801623

Molecular formula: C27H30O15

Molecular weight : 594.500

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O

Synonymes : Kaempferol-3-O-glucorhamnoside|40437-72-7|D85151

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C27H30O15

Molecular weight (g/mol) : 594.500

Num. heavy atoms : 42

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.440

Num. rotatable bonds : 6

Num. H-bond acceptors : 15

Num. H-bond donors : 9

Molar Refractivity : 139.360

Plasma TPSA : 249.200

Lipophilicity

Log P_o/w (iLOGP) : 0.780

Log P_o/w (XLOGP3) : -0.310

Log P_o/w (WLOGP) : -1.390

Log P_o/w (MLOGP) : -3.430

Log P_o/w (SILICOS-IT) : -1.640

Consensus Log P_o/w : -1.200

Water Solubility

Log S (ESOL) : -3.220

Solubility : 3.61E-01 mg/ml; 6.07E-04 mol/l

Class : Soluble

Log S (Ali) : -4.460

Solubility : 2.05E-02 mg/ml; 3.45E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -0.880

Solubility : 7.77E+01 mg/ml; 1.31E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 30.553

BBB permeant : -1.464

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