PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Benzoylgomisin Q
PCNDIDB0035
Pubchem CID : 14605164
Molecular formula: C31H36O9

Molecular weight : 552.600

Canonical SMILES : CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)OC

Synonymes : Benzoylgomisin Q|129385-73-5|BenzoylgomisinQ

Structure
3D structure 2D structure
14605164
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C31H36O9
Molecular weight (g/mol) : 552.600
Num. heavy atoms : 40
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.390
Num. rotatable bonds : 9
Num. H-bond acceptors : 9
Num. H-bond donors : 1
Molar Refractivity : 149.880
Plasma TPSA : 101.910

Lipophilicity

Log Po/w (iLOGP) : 4.300
Log Po/w (XLOGP3) : 5.150
Log Po/w (WLOGP) : 4.920
Log Po/w (MLOGP) : 2.100
Log Po/w (SILICOS-IT) : 5.400
Consensus Log Po/w : 4.370

Water Solubility

Log S (ESOL) : -6.250
Solubility : 3.11E-04 mg/ml; 5.63E-07 mol/l
Class : Poorly soluble
Log S (Ali) : -7.040
Solubility : 5.09E-05 mg/ml; 9.22E-08 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.480
Solubility : 1.82E-06 mg/ml; 3.30E-09 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -1.272
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) : -2.735

Druglikeness

Lipinski : 1
Ghose : 3
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

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