Phytochemical Database for Neurological Disease

Phytochemical Name : Anemarrhenasaponin Ia

Pubchem CID : 9918635

Molecular formula: C40H68O14

Molecular weight : 773.000

Canonical SMILES : CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC

Synonymes : Anemarrhenasaponin Ia|Anemarrhenasaponin 1a|HY-N7576|AKOS040763749|CS-0134152

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C40H68O14

Molecular weight (g/mol) : 773.000

Num. heavy atoms : 54

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 10

Num. H-bond acceptors : 14

Num. H-bond donors : 8

Molar Refractivity : 194.920

Plasma TPSA : 217.220

Lipophilicity

Log P_o/w (iLOGP) : 5.360

Log P_o/w (XLOGP3) : 3.090

Log P_o/w (WLOGP) : 1.050

Log P_o/w (MLOGP) : -0.350

Log P_o/w (SILICOS-IT) : 0.220

Consensus Log P_o/w : 1.870

Water Solubility

Log S (ESOL) : -5.920

Solubility : 9.31E-04 mg/ml; 1.20E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.320

Solubility : 3.71E-05 mg/ml; 4.79E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -0.790

Solubility : 1.26E+02 mg/ml; 1.63E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 26.239

BBB permeant : -1.655

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) : -2.735

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