Phytochemical Database for Neurological Disease

Phytochemical Name : Timosaponin A-III

Pubchem CID : 15953793

Molecular formula: C39H64O13

Molecular weight : 740.900

Canonical SMILES : CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1

Synonymes : timosaponin AIII|Timosaponin A3|Timosaponin A-III|41059-79-4|CHEBI:67888|[(25S)-5ss-Spirostan-3ss-yl]2-O-(ss-D-glucopyranosyl)-ss-D-galactopyranoside|Timosaponina-Iii|CHEMBL504012|DTXSID301316483|HMS3886P16|HY-N0810|s9108|CCG-270427|CS-0009847|C17075|Q27136364

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C39H64O13

Molecular weight (g/mol) : 740.900

Num. heavy atoms : 52

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 6

Num. H-bond acceptors : 13

Num. H-bond donors : 7

Molar Refractivity : 186.840

Plasma TPSA : 196.990

Lipophilicity

Log P_o/w (iLOGP) : 5.430

Log P_o/w (XLOGP3) : 3.300

Log P_o/w (WLOGP) : 1.440

Log P_o/w (MLOGP) : 0.220

Log P_o/w (SILICOS-IT) : 0.040

Consensus Log P_o/w : 2.080

Water Solubility

Log S (ESOL) : -6.120

Solubility : 5.66E-04 mg/ml; 7.64E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.110

Solubility : 5.72E-05 mg/ml; 7.72E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -0.890

Solubility : 9.59E+01 mg/ml; 1.29E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 39.852

BBB permeant : -1.506

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