Phytochemical Database for Neurological Disease

Phytochemical Name : Epimedoside D

Pubchem CID : 44258789

Molecular formula: C37H46O19

Molecular weight : 794.700

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(COC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O

Synonymes : Epimedoside D|LMPK12111717

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C37H46O19

Molecular weight (g/mol) : 794.700

Num. heavy atoms : 56

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.540

Num. rotatable bonds : 10

Num. H-bond acceptors : 19

Num. H-bond donors : 11

Molar Refractivity : 189.230

Plasma TPSA : 308.120

Lipophilicity

Log P_o/w (iLOGP) : 3.060

Log P_o/w (XLOGP3) : -0.190

Log P_o/w (WLOGP) : -1.770

Log P_o/w (MLOGP) : -4.130

Log P_o/w (SILICOS-IT) : -1.410

Consensus Log P_o/w : -0.890

Water Solubility

Log S (ESOL) : -4.200

Solubility : 5.02E-02 mg/ml; 6.32E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.820

Solubility : 1.19E-03 mg/ml; 1.50E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -0.660

Solubility : 1.76E+02 mg/ml; 2.21E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 2.404

BBB permeant : -2.475

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