Phytochemical Database for Neurological Disease

Phytochemical Name : Kadsutherin

Pubchem CID : 145709744

Molecular formula: C27H32O7

Molecular weight : 468.500

Canonical SMILES : CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C

Synonymes : Kadsutherin|99481-39-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C27H32O7

Molecular weight (g/mol) : 468.500

Num. heavy atoms : 34

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.440

Num. rotatable bonds : 6

Num. H-bond acceptors : 7

Num. H-bond donors : 0

Molar Refractivity : 129.910

Plasma TPSA : 72.450

Lipophilicity

Log P_o/w (iLOGP) : 4.450

Log P_o/w (XLOGP3) : 6.110

Log P_o/w (WLOGP) : 5.350

Log P_o/w (MLOGP) : 3.440

Log P_o/w (SILICOS-IT) : 5.720

Consensus Log P_o/w : 5.010

Water Solubility

Log S (ESOL) : -6.460

Solubility : 1.63E-04 mg/ml; 3.47E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.410

Solubility : 1.81E-05 mg/ml; 3.86E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.880

Solubility : 6.13E-05 mg/ml; 1.31E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.884

BBB permeant : -0.896

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins