Phytochemical Database for Neurological Disease

Phytochemical Name : Arjunetin

Pubchem CID : 21152828

Molecular formula: C36H58O10

Molecular weight : 650.800

Canonical SMILES : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

Synonymes : Arjunetin|Arjunetin, analytical standard|CHEMBL3987111|SCHEMBL21571939|HY-N7592|AKOS040760277|MS-30962|CS-0134726

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C36H58O10

Molecular weight (g/mol) : 650.800

Num. heavy atoms : 46

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.920

Num. rotatable bonds : 4

Num. H-bond acceptors : 10

Num. H-bond donors : 7

Molar Refractivity : 170.950

Plasma TPSA : 177.140

Lipophilicity

Log P_o/w (iLOGP) : 2.470

Log P_o/w (XLOGP3) : 3.360

Log P_o/w (WLOGP) : 2.430

Log P_o/w (MLOGP) : 1.710

Log P_o/w (SILICOS-IT) : 2.010

Consensus Log P_o/w : 2.390

Water Solubility

Log S (ESOL) : -5.730

Solubility : 1.22E-03 mg/ml; 1.87E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.760

Solubility : 1.14E-04 mg/ml; 1.75E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -2.670

Solubility : 1.40E+00 mg/ml; 2.15E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 55.180

BBB permeant : -1.109

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.740

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids