PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Benzoyl oxokadsurane
PCNDIDB0030
Pubchem CID : 49770141
Molecular formula: C29H28O8

Molecular weight : 504.500

Canonical SMILES : CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC

Synonymes : Benzoyl oxokadsurane|(dimethoxy-dimethyl-oxo-[?]yl) benzoate

Structure
3D structure 2D structure
49770141
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C29H28O8
Molecular weight (g/mol) : 504.500
Num. heavy atoms : 37
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.380
Num. rotatable bonds : 5
Num. H-bond acceptors : 8
Num. H-bond donors : 0
Molar Refractivity : 132.380
Plasma TPSA : 89.520

Lipophilicity

Log Po/w (iLOGP) : 4.040
Log Po/w (XLOGP3) : 4.530
Log Po/w (WLOGP) : 4.310
Log Po/w (MLOGP) : 2.360
Log Po/w (SILICOS-IT) : 4.550
Consensus Log Po/w : 3.960

Water Solubility

Log S (ESOL) : -5.730
Solubility : 9.35E-04 mg/ml; 1.85E-06 mol/l
Class : Moderately soluble
Log S (Ali) : -6.130
Solubility : 3.72E-04 mg/ml; 7.38E-07 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.900
Solubility : 6.38E-05 mg/ml; 1.26E-07 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -0.975
P-gp substrate : Yes
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) : -2.746

Druglikeness

Lipinski : 1
Ghose : 2
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Tannins
Subclass : Hydrolyzable tannins
Parent Level 1 : Hydrolyzable tannins