Phytochemical Database for Neurological Disease

Phytochemical Name : Commersonine

Pubchem CID : 185997

Molecular formula: C51H85NO21

Molecular weight : 1048.200

Canonical SMILES : CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C

Synonymes : Commersonine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C51H85NO21

Molecular weight (g/mol) : 1048.200

Num. heavy atoms : 73

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 12

Num. H-bond acceptors : 22

Num. H-bond donors : 13

Molar Refractivity : 256.210

Plasma TPSA : 340.070

Lipophilicity

Log P_o/w (iLOGP) : 4.880

Log P_o/w (XLOGP3) : -0.020

Log P_o/w (WLOGP) : -3.350

Log P_o/w (MLOGP) : -3.940

Log P_o/w (SILICOS-IT) : -4.610

Consensus Log P_o/w : -1.410

Water Solubility

Log S (ESOL) : -5.530

Solubility : 3.06E-03 mg/ml; 2.92E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.670

Solubility : 2.23E-04 mg/ml; 2.13E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : 3.210

Solubility : 1.69E+06 mg/ml; 1.61E+03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.212

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 : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Steroidal glycosides

Parent Level 1 : Steroidal saponins