Phytochemical Database for Neurological Disease

Phytochemical Name : Isogomphrenin I

Pubchem CID : 90658633

Molecular formula: C24H26N2O13

Molecular weight : 550.500

Canonical SMILES : C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)CO)O)O)O)O)C(=O)O)C(=O)O)C(=O)O

Synonymes : Gomphrenin I|Isogomphrenin I

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H26N2O13

Molecular weight (g/mol) : 550.500

Num. heavy atoms : 39

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.420

Num. rotatable bonds : 8

Num. H-bond acceptors : 15

Num. H-bond donors : 8

Molar Refractivity : 135.130

Plasma TPSA : 247.110

Lipophilicity

Log P_o/w (iLOGP) : 0.560

Log P_o/w (XLOGP3) : -1.250

Log P_o/w (WLOGP) : -2.550

Log P_o/w (MLOGP) : -2.510

Log P_o/w (SILICOS-IT) : -2.030

Consensus Log P_o/w : -1.560

Water Solubility

Log S (ESOL) : -2.050

Solubility : 4.89E+00 mg/ml; 8.89E-03 mol/l

Class : Soluble

Log S (Ali) : -3.440

Solubility : 1.98E-01 mg/ml; 3.60E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : 1.780

Solubility : 3.35E+04 mg/ml; 6.08E+01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -1.870

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) : -2.735

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbohydrates and carbohydrate conjugates

Parent Level 1 : Glycosyl compounds