Phytochemical Database for Neurological Disease

Phytochemical Name : Jujubogenin

Pubchem CID : 15515703

Molecular formula: C30H48O4

Molecular weight : 472.700

Canonical SMILES : CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)C

Synonymes : Jujubogenin|CHEMBL4755457|(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol|54815-36-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H48O4

Molecular weight (g/mol) : 472.700

Num. heavy atoms : 34

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.930

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 136.700

Plasma TPSA : 58.920

Lipophilicity

Log P_o/w (iLOGP) : 4.470

Log P_o/w (XLOGP3) : 6.270

Log P_o/w (WLOGP) : 5.860

Log P_o/w (MLOGP) : 4.670

Log P_o/w (SILICOS-IT) : 5.210

Consensus Log P_o/w : 5.290

Water Solubility

Log S (ESOL) : -6.650

Solubility : 1.05E-04 mg/ml; 2.21E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.290

Solubility : 2.40E-05 mg/ml; 5.07E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.230

Solubility : 2.79E-03 mg/ml; 5.90E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.725

BBB permeant : 0.047

P-gp substrate : No

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) : -3.558

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids