Phytochemical Database for Neurological Disease

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

Pubchem CID : 3036963

Molecular formula: C48H82O18

Molecular weight : 947.200

Canonical SMILES : CC(CC(C)(C1CCC2(C1C(CC3C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C=C(C)C

Synonymes : LS-71531

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 : 13

Num. H-bond acceptors : 18

Num. H-bond donors : 12

Molar Refractivity : 237.290

Plasma TPSA : 298.140

Lipophilicity

Log P_o/w (iLOGP) : 3.070

Log P_o/w (XLOGP3) : 2.350

Log P_o/w (WLOGP) : -0.170

Log P_o/w (MLOGP) : -2.110

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

Consensus Log P_o/w : 0.510

Water Solubility

Log S (ESOL) : -6.330

Solubility : 4.38E-04 mg/ml; 4.63E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -8.250

Solubility : 5.32E-06 mg/ml; 5.61E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : 0.750

Solubility : 5.29E+03 mg/ml; 5.58E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.248

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