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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL346919
CHEMBL346919
Compound Name APOCYNIN
ChEMBL Synonyms Acetovanillone | Apocynin
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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

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

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
Brenda 1735
ChEBI 2781
DrugBank DB12618
eMolecules 520664
EPA CompTox Dashboard DTXSID7060097
FDA SRS B6J7B9UDTR
IBM Patent System DB28F0C44D435D22FAB18023BF11DECB
KEGG Ligand C11380
LINCS LSM-45904
Mcule MCULE-4549346345
Metabolights MTBLC2781
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 ZINC000000162515

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