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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449572
CHEMBL449572
Compound Name JASMONIC ACID
ChEMBL Synonyms Jasmonic Acid
Max Phase 0
Trade Names
Molecular Formula C12H18O3

Additional synonyms for CHEMBL449572 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C/C[C@@H]1[C@@H](CC(=O)O)CCC1=O
Standard InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3 ...
Download InChI
Standard InChI Key ZNJFBWYDHIGLCU-HWKXXFMVSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449572

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
210.3 210.1256 2.41 5 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.52 - 2.52 -.31 0 15 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL449572. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZNJFBWYDHIGLCU-HWKXXFMVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449572



ACToR 6894-38-8
Atlas jasmonic acid
BindingDB 50396691
Brenda 8362 6926
ChEBI 18292
eMolecules 539784
EPA CompTox Dashboard DTXSID4037665
FDA SRS 6RI5N05OWW
Human Metabolome Database HMDB0032797
KEGG Ligand C08491
LipidMaps LMFA02020001
Metabolights MTBLC18292
MolPort MolPort-003-941-834
Nikkaji J15.678G
PDBe JAA
PubChem 5281166
PubChem: Thomson Pharma 14748891 15220204
SureChEMBL SCHEMBL114054
ZINC ZINC000004492883

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