Phytochemical Database for Neurological Disease

Phytochemical Name : Regaloside E

Pubchem CID : 163321613

Molecular formula: C20H26O12

Molecular weight : 458.400

Canonical SMILES : CC(=O)OCC(COC(=O)C=CC1=CC(=C(C=C1)O)O)OC2C(C(C(C(O2)CO)O)O)O

Synonymes : REGALOSIDE E|123134-21-4|E80762

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26O12

Molecular weight (g/mol) : 458.400

Num. heavy atoms : 32

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 11

Num. H-bond acceptors : 12

Num. H-bond donors : 6

Molar Refractivity : 105.540

Plasma TPSA : 192.440

Lipophilicity

Log P_o/w (iLOGP) : 1.770

Log P_o/w (XLOGP3) : -0.830

Log P_o/w (WLOGP) : -1.710

Log P_o/w (MLOGP) : -1.990

Log P_o/w (SILICOS-IT) : -0.680

Consensus Log P_o/w : -0.690

Water Solubility

Log S (ESOL) : -1.570

Solubility : 1.23E+01 mg/ml; 2.68E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.730

Solubility : 8.51E-01 mg/ml; 1.86E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : 0.350

Solubility : 1.03E+03 mg/ml; 2.24E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 30.265

BBB permeant : -1.845

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 : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Glycerolipids

Subclass : Glycosylglycerols

Parent Level 1 : Glycosylglycerols