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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL589665
CHEMBL589665
Compound Name PEONIDIN CHLORIDE
ChEMBL Synonyms Peonidin Chloride
Max Phase 0
Trade Names
Molecular Formula C16H13ClO6

Additional synonyms for CHEMBL589665 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].COc1cc(ccc1O)c2[o+]c3cc(O)cc(O)c3cc2O
Standard InChI InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-1 ...
Download InChI
Standard InChI Key OGBSHLKSHNAPEW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL589665

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
301.3 301.0712 3.26 2 101.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.42 - - - 3 22 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL589665. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OGBSHLKSHNAPEW-UHFFFAOYSA-N
Wikipedia Peonidin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL589665



ACToR 134-01-0
Brenda 4381 94652
ChEBI 75033
eMolecules 517215
FDA SRS D0O766G47B
Human Metabolome Database HMDB0005797
Metabolights MTBLC75033
MolPort MolPort-003-935-844
PubChem 164544
PubChem: Thomson Pharma 14802182
Selleck peonidin-chloride
SureChEMBL SCHEMBL20016

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