Phytochemical Database for Neurological Disease

Phytochemical Name : Isoengeletin

Pubchem CID : 101937309

Molecular formula: C21H22O10

Molecular weight : 434.400

Canonical SMILES : CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

Synonymes : Isoengeletin|Isoengelitin|30987-58-7|IsoengelitinIsoengelitin|AKOS040763217|E80787|Q63395471

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22O10

Molecular weight (g/mol) : 434.400

Num. heavy atoms : 31

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.380

Num. rotatable bonds : 3

Num. H-bond acceptors : 10

Num. H-bond donors : 6

Molar Refractivity : 103.950

Plasma TPSA : 166.140

Lipophilicity

Log P_o/w (iLOGP) : 1.770

Log P_o/w (XLOGP3) : 0.740

Log P_o/w (WLOGP) : 0.010

Log P_o/w (MLOGP) : -1.420

Log P_o/w (SILICOS-IT) : -0.400

Consensus Log P_o/w : 0.140

Water Solubility

Log S (ESOL) : -3.090

Solubility : 3.55E-01 mg/ml; 8.17E-04 mol/l

Class : Soluble

Log S (Ali) : -3.810

Solubility : 6.76E-02 mg/ml; 1.56E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.460

Solubility : 1.51E+01 mg/ml; 3.48E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 58.658

BBB permeant : -0.991

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 : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : Flavonoid glycosides

Parent Level 1 : Flavonoid O-glycosides