Phytochemical Database for Neurological Disease

Phytochemical Name : Regaloside D

Pubchem CID : 14284473

Molecular formula: C18H24O10

Molecular weight : 400.400

Canonical SMILES : C1=CC(=CC=C1C=CC(=O)OCC(CO)OC2C(C(C(C(O2)CO)O)O)O)O

Synonymes : Regaloside D|120601-66-3|HY-N7633|AKOS040760668|CS-0134836

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H24O10

Molecular weight (g/mol) : 400.400

Num. heavy atoms : 28

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 9

Num. H-bond acceptors : 10

Num. H-bond donors : 6

Molar Refractivity : 93.780

Plasma TPSA : 166.140

Lipophilicity

Log P_o/w (iLOGP) : 2.160

Log P_o/w (XLOGP3) : -1.050

Log P_o/w (WLOGP) : -1.980

Log P_o/w (MLOGP) : -1.930

Log P_o/w (SILICOS-IT) : -0.750

Consensus Log P_o/w : -0.710

Water Solubility

Log S (ESOL) : -1.230

Solubility : 2.38E+01 mg/ml; 5.95E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.950

Solubility : 4.49E+00 mg/ml; 1.12E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 0.370

Solubility : 9.43E+02 mg/ml; 2.36E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 45.309

BBB permeant : -1.261

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) : -2.748

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Glycerolipids

Subclass : Glycosylglycerols

Parent Level 1 : Glycosylglycerols