Phytochemical Database for Neurological Disease

Phytochemical Name : Acetoxyl oxokadsurane

Pubchem CID : 49770118

Molecular formula: C24H26O8

Molecular weight : 442.500

Canonical SMILES : CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C)OC)OC

Synonymes : Acetoxyl oxokadsurane|(dimethoxy-dimethyl-oxo-[?]yl) acetate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H26O8

Molecular weight (g/mol) : 442.500

Num. heavy atoms : 32

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 4

Num. H-bond acceptors : 8

Num. H-bond donors : 0

Molar Refractivity : 112.480

Plasma TPSA : 89.520

Lipophilicity

Log P_o/w (iLOGP) : 3.630

Log P_o/w (XLOGP3) : 2.880

Log P_o/w (WLOGP) : 3.010

Log P_o/w (MLOGP) : 1.320

Log P_o/w (SILICOS-IT) : 3.510

Consensus Log P_o/w : 2.870

Water Solubility

Log S (ESOL) : -4.270

Solubility : 2.36E-02 mg/ml; 5.34E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.420

Solubility : 1.68E-02 mg/ml; 3.80E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.830

Solubility : 6.47E-03 mg/ml; 1.46E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.972

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.984

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Tannins

Subclass : Hydrolyzable tannins

Parent Level 1 : Hydrolyzable tannins