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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL25894
CHEMBL25894
Compound Name ZINGERONE
ChEMBL Synonyms Zingerone | Vanillylacetone
Max Phase 0
Trade Names
Molecular Formula C11H14O3

Additional synonyms for CHEMBL25894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CCC(=O)C)ccc1O
Standard InChI InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,1 ...
Download InChI
Standard InChI Key OJYLAHXKWMRDGS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL25894

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
194.2 194.0943 1.79 4 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
10.03 - 1.17 1.17 1 14 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL25894. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OJYLAHXKWMRDGS-UHFFFAOYSA-N
PubChem SID: 144212810
Wikipedia Zingerone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL25894



ACToR 122-48-5
BindingDB 50304073
Brenda 60401 144474 125763
ChEBI 68657
eMolecules 595845
EPA CompTox Dashboard DTXSID8047420
FDA SRS 4MMW850892
Human Metabolome Database HMDB0032590
IBM Patent System 537B7478DB8F59FA33209FC887835FC7
KEGG Ligand C17497
Mcule MCULE-3189604755
MolPort MolPort-002-507-485
Nikkaji J5.356B
NMRShiftDB 2471
PubChem 31211
PubChem: Drugs of the Future 56310614
PubChem: Thomson Pharma 14772981
Selleck Vanillylacetone
SureChEMBL SCHEMBL119051
ZINC ZINC000000526834

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