Phytochemical Database for Neurological Disease

Phytochemical Name : beta-2-Chaconine

Pubchem CID : 12302823

Molecular formula: C39H63NO10

Molecular weight : 705.900

Canonical SMILES : CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C

Synonymes : beta-2-Chaconine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C39H63NO10

Molecular weight (g/mol) : 705.900

Num. heavy atoms : 50

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.950

Num. rotatable bonds : 5

Num. H-bond acceptors : 11

Num. H-bond donors : 6

Molar Refractivity : 189.800

Plasma TPSA : 161.540

Lipophilicity

Log P_o/w (iLOGP) : 4.930

Log P_o/w (XLOGP3) : 2.850

Log P_o/w (WLOGP) : 1.950

Log P_o/w (MLOGP) : 1.170

Log P_o/w (SILICOS-IT) : 0.170

Consensus Log P_o/w : 2.220

Water Solubility

Log S (ESOL) : -5.680

Solubility : 1.47E-03 mg/ml; 2.08E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.900

Solubility : 8.87E-04 mg/ml; 1.26E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.120

Solubility : 5.39E+01 mg/ml; 7.64E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 76.787

BBB permeant : -0.906

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) : -2.736

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