Phytochemical Database for Neurological Disease

Phytochemical Name : Norkadsurin

Pubchem CID : 14827761

Molecular formula: C24H28O8

Molecular weight : 444.500

Canonical SMILES : CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)O)OC)OC

Synonymes : 2229860-18-6|Norkadsurin|7-O-AcetylbinankadsurinA|7-O-Acetylbinankadsurin A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H28O8

Molecular weight (g/mol) : 444.500

Num. heavy atoms : 32

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.460

Num. rotatable bonds : 5

Num. H-bond acceptors : 8

Num. H-bond donors : 1

Molar Refractivity : 117.390

Plasma TPSA : 92.680

Lipophilicity

Log P_o/w (iLOGP) : 3.780

Log P_o/w (XLOGP3) : 4.260

Log P_o/w (WLOGP) : 3.920

Log P_o/w (MLOGP) : 2.120

Log P_o/w (SILICOS-IT) : 3.940

Consensus Log P_o/w : 3.610

Water Solubility

Log S (ESOL) : -5.230

Solubility : 2.64E-03 mg/ml; 5.93E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.920

Solubility : 5.37E-04 mg/ml; 1.21E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.620

Solubility : 1.05E-03 mg/ml; 2.37E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.438

BBB permeant : -1.028

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.768

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins