Phytochemical Database for Neurological Disease

Phytochemical Name : Chebulinic acid

Pubchem CID : 72284

Molecular formula: C41H32O27

Molecular weight : 956.700

Canonical SMILES : C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

Synonymes : Chebulinic acid|18942-26-2|NSC69862|C41H32O27|C41-H32-O27|CHEBI:3584|AC-31408|FT-0697896|Q-100932

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C41H32O27

Molecular weight (g/mol) : 956.700

Num. heavy atoms : 68

Num. arom. heavy atoms : 24

Fraction Csp3 : 0.240

Num. rotatable bonds : 12

Num. H-bond acceptors : 27

Num. H-bond donors : 13

Molar Refractivity : 211.070

Plasma TPSA : 447.090

Lipophilicity

Log P_o/w (iLOGP) : 0.950

Log P_o/w (XLOGP3) : 0.660

Log P_o/w (WLOGP) : 0.020

Log P_o/w (MLOGP) : -2.640

Log P_o/w (SILICOS-IT) : -2.280

Consensus Log P_o/w : -0.660

Water Solubility

Log S (ESOL) : -5.660

Solubility : 2.11E-03 mg/ml; 2.21E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -9.620

Solubility : 2.27E-07 mg/ml; 2.37E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -1.270

Solubility : 5.16E+01 mg/ml; 5.40E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 34.334

BBB permeant : -4.459

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 : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins