Apocynin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Apocynin
Accession Number
DB12618
Type
Small Molecule
Groups
Investigational
Description

Acetovanillone has been used in trials studying the treatment of Bronchial Asthma and Chronic Obstructive Pulmonary Disease.

Structure
Thumb
Synonyms
  • Acetovanillone
Categories
UNII
B6J7B9UDTR
CAS number
498-02-2
Weight
Average: 166.1739
Monoisotopic: 166.062994186
Chemical Formula
C9H10O3
InChI Key
DFYRUELUNQRZTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
SMILES
COC1=C(O)C=CC(=C1)C(C)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11380
PubChem Compound
2214
PubChem Substance
347828831
ChemSpider
21106900
ChEBI
2781
ChEMBL
CHEMBL346919
HET
I75
Wikipedia
Apocynin
PDB Entries
3tbc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceCardiovascular Disease (CVD) / Cardiovascular Risk Factors / Vasoconstriction1
1CompletedBasic ScienceCardiovascular Disease (CVD) / Cardiovascular Risk Factors / Vasodilation1
1CompletedTreatmentBronchial Asthma1
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
1Not Yet RecruitingBasic ScienceCardiovascular Disease (CVD) / Cardiovascular Risk Factors / Vasoconstriction1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.04 mg/mLALOGPS
logP1.62ALOGPS
logP1.07ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.27ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.9 m3·mol-1ChemAxon
Polarizability16.95 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-0udi-4900000000-17a85dc123d088c3aa49
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Methoxyphenols / Acetophenones / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Aryl alkyl ketones / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Organic oxides
show 1 more
Substituents
Alkyl-phenylketone / Methoxyphenol / Acetophenone / Phenoxy compound / Methoxybenzene / Aryl alkyl ketone / Anisole / Phenol ether / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid
show 8 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
methyl ketone, aromatic ketone, acetophenones (CHEBI:2781) / Flavans, Flavanols and Leucoanthocyanidins (C11380)

Drug created on October 20, 2016 17:14 / Updated on November 02, 2018 07:27