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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1277324
CHEMBL1277324
Compound Name PEONIDIN
ChEMBL Synonyms Peonidin Chloride | Peonidin
Max Phase 0
Trade Names
Molecular Formula C16H13O6

Additional synonyms for CHEMBL1277324 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)c2[o+]c3cc(O)cc(O)c3cc2O
Standard InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12 ...
Download InChI
Standard InChI Key XFDQJKDGGOEYPI-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1277324

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 CHEMBL1277324. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFDQJKDGGOEYPI-UHFFFAOYSA-O
Wikipedia Peonidin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1277324



ChEBI 75314
Human Metabolome Database HMDB0125117
IBM Patent System EB050F037D3B1C883417B76FCCF3687A
KEGG Ligand C08726
LipidMaps LMPK12010006
Metabolights MTBLC75314
Nikkaji J238.584H
PubChem 441773
PubChem: Thomson Pharma 16704577
SureChEMBL SCHEMBL20017
ZINC ZINC000000897727

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