NAV

Apocynin

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

Identification

Generic Name
Apocynin
DrugBank Accession Number
DB12618
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 166.1739
Monoisotopic: 166.062994186
Chemical Formula
C9H10O3
Synonyms
  • Acetovanillone
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / Acetophenone / Alkyl aryl ether / Alkyl-phenylketone / Anisole / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Ether
show 8 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
methyl ketone, aromatic ketone, acetophenones (CHEBI:2781) / Flavans, Flavanols and Leucoanthocyanidins (C11380)
Affected organisms
Not Available

Chemical Identifiers

UNII
B6J7B9UDTR
CAS number
498-02-2
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

References

General References
Not Available
KEGG Compound
C11380
PubChem Compound
2214
PubChem Substance
347828831
ChemSpider
21106900
ChEBI
2781
ChEMBL
CHEMBL346919
ZINC
ZINC000000162515
PDBe Ligand
I75
Wikipedia
Apocynin
PDB Entries
3tbc

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceCardiovascular Disease (CVD) / Cardiovascular Risk / Vasoconstriction2
1CompletedBasic ScienceCardiovascular Disease (CVD) / Cardiovascular Risk / Vasodilation1
1CompletedTreatmentBronchial Asthma1
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1

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
Polarizability16.94 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-MSsplash10-0fk9-2900000000-c2b9fc9aff1c67a83c67
Mass Spectrum (Electron Ionization)MSsplash10-0udi-4900000000-17a85dc123d088c3aa49
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-7900000000-b54884f71d1a399e7e31
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9200000000-086e93fc61ee3a498204
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-fdb4d97770344d90615d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-76b9a9989f9ca9163c00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-9100000000-267ca2c1f3a7c4d0e495
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-dc4018d11a95c9f19a24
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.0011379
predicted
DarkChem Lite v0.1.0
[M-H]-140.9519379
predicted
DarkChem Lite v0.1.0
[M-H]-134.87349
predicted
DeepCCS 1.0 (2019)
[M+H]+141.4323379
predicted
DarkChem Lite v0.1.0
[M+H]+141.5194379
predicted
DarkChem Lite v0.1.0
[M+H]+137.8784
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.4947379
predicted
DarkChem Lite v0.1.0
[M+Na]+146.82634
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:14 / Updated at June 12, 2020 16:53