Phytochemical Database for Neurological Disease

Phytochemical Name : (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13S,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1

Pubchem CID : 73149

Molecular formula: C48H82O18

Molecular weight : 947.200

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O

Synonymes : Chikusetsusaponin IVc|NSC308877|C48-H82-O18|EINCES 257-814-6|LS-71254|.beta.-D-Glucopyranoside, (3.beta.,6.alpha.,12.beta.)-20-(.beta.-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C48H82O18

Molecular weight (g/mol) : 947.200

Num. heavy atoms : 66

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.960

Num. rotatable bonds : 12

Num. H-bond acceptors : 18

Num. H-bond donors : 12

Molar Refractivity : 237.030

Plasma TPSA : 298.140

Lipophilicity

Log P_o/w (iLOGP) : 5.750

Log P_o/w (XLOGP3) : 1.570

Log P_o/w (WLOGP) : -0.030

Log P_o/w (MLOGP) : -2.110

Log P_o/w (SILICOS-IT) : -0.610

Consensus Log P_o/w : 0.910

Water Solubility

Log S (ESOL) : -5.910

Solubility : 1.17E-03 mg/ml; 1.23E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.440

Solubility : 3.43E-05 mg/ml; 3.62E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : 0.420

Solubility : 2.49E+03 mg/ml; 2.63E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -1.878

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 : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids