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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL346919
CHEMBL346919
Compound Name APOCYNIN
ChEMBL Synonyms Apocynin | Acetovanillone
Max Phase 0
Trade Names
Molecular Formula C9H10O3

Additional synonyms for CHEMBL346919 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C(=O)C
Standard InChI InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H ...
Download InChI
Standard InChI Key DFYRUELUNQRZTB-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL346919. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL346919

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.2 166.063 1.31 2 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.18 - 1.51 1.44 1 12 0.67

Compound Cross References

ChemSpider ChemSpider:DFYRUELUNQRZTB-UHFFFAOYSA-N
PubChem SID: 51088030
Wikipedia Apocynin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL346919



ACToR 498-02-2
ChEBI 2781
eMolecules 520664
FDA SRS B6J7B9UDTR
IBM Patent System DB28F0C44D435D22FAB18023BF11DECB
IBM Patents US7700524 WO1998020020A2 US20050090523 US20090060979 WO2009052454A2 EP1686927A2 US7119224 US5892096 US20100281567 WO2007059311A2 EP2213661A1 US20020040026 US20100197685 US20070104728 EP1895012A1 EP1218739A1 US4833149 US4920133 WO2008002987A2 WO2006122923A1 WO2008016738A2 EP1636291A1 US5571803 WO2001055451A1 EP1746882A2 EP2061453A2 US6255498 EP1871486A1 US7316877 US20070065524 US4933399 EP2236568A1 WO2004058202A1 EP1509618B1 EP1962789A1 EP1752191B1 WO2008049701A1 US20070225307 WO2007035879A2 EP1684817A2 US20090111779 EP1381377A2 WO2006111255A1 EP1705227A2 EP1960329A2 WO2003037829A2 US20090304780 US4895840 US20080300292 EP1384712A1 WO1998020166A2 WO2007048065A2 WO2009139076A1 WO2005039443A2 EP1870074A2 WO2008077687A2 EP1311615B1 EP1971340A2 US20050119723 EP2023890A1 US20070213297 EP1575689A2 US6037526 US20080268014 US5977113 EP0320227A2 WO2007140856A1 WO2006010087A1 EP1567708B1 WO2005053766A1 WO2006108059A1 US20060198904 WO2008008033A1 WO2007147010A2 EP1800654B1 WO1998013347A1 EP0810231A1 EP1562532A2 EP2046313A1 US5001115 US4585785 EP1716159A2 US6294558 EP1713480A2 US20040009901 USRE37029 EP1754515B1 US20090304620 US20070244143 US6124300 US20100297070 US5811430 US5605913 EP1965785A1 US20070000074 US20100152831 WO1999012539A1 WO2006093864A1 WO1997041239A2 EP1164203B1
KEGG Ligand C11380
Mcule MCULE-4549346345
MolPort MolPort-000-000-274
Nikkaji J13.670K
NMRShiftDB 10008811
PDBe I75
PubChem 2214
PubChem: Drugs of the Future 12015760
PubChem: Thomson Pharma 15321807
Selleck apocynin-acetovanillone
SureChEMBL SCHEMBL109514
ZINC ZINC00162515

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DFYRUELUNQRZTB-UHFFFAOYSA-N spacer
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