Phytochemical Database for Neurological Disease

Phytochemical Name : Jioglutin E

Pubchem CID : 14486937

Molecular formula: C11H20O5

Molecular weight : 232.270

Canonical SMILES : CC1(CC(C2C1C(OC(C2)OC)OC)O)O

Synonymes : Jioglutin E

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H20O5

Molecular weight (g/mol) : 232.270

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 56.380

Plasma TPSA : 68.150

Lipophilicity

Log P_o/w (iLOGP) : 1.900

Log P_o/w (XLOGP3) : -0.160

Log P_o/w (WLOGP) : 0.100

Log P_o/w (MLOGP) : -0.340

Log P_o/w (SILICOS-IT) : -0.040

Consensus Log P_o/w : 0.290

Water Solubility

Log S (ESOL) : -1.050

Solubility : 2.08E+01 mg/ml; 8.97E-02 mol/l

Class : Very soluble

Log S (Ali) : -0.820

Solubility : 3.55E+01 mg/ml; 1.53E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.170

Solubility : 1.55E+02 mg/ml; 6.68E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 64.613

BBB permeant : -0.183

P-gp substrate : No

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) : -4.102

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Iridoids and derivatives