Phytochemical Database for Neurological Disease

Phytochemical Name : Molihuaside A

Pubchem CID : 101920415

Molecular formula: C44H64O24

Molecular weight : 977.000

Canonical SMILES : CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)CO)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C

Synonymes : Molihuaside A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C44H64O24

Molecular weight (g/mol) : 977.000

Num. heavy atoms : 68

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 22

Num. H-bond acceptors : 24

Num. H-bond donors : 10

Molar Refractivity : 224.420

Plasma TPSA : 362.880

Lipophilicity

Log P_o/w (iLOGP) : 4.030

Log P_o/w (XLOGP3) : -3.220

Log P_o/w (WLOGP) : -3.320

Log P_o/w (MLOGP) : -3.980

Log P_o/w (SILICOS-IT) : -2.020

Consensus Log P_o/w : -1.700

Water Solubility

Log S (ESOL) : -2.420

Solubility : 3.74E+00 mg/ml; 3.83E-03 mol/l

Class : Soluble

Log S (Ali) : -3.830

Solubility : 1.44E-01 mg/ml; 1.48E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : 2.400

Solubility : 2.45E+05 mg/ml; 2.51E+02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -3.313

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 : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene glycosides

Parent Level 1 : Terpene glycosides