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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1197905
CHEMBL1197905
Compound Name PELARGONIDIN
ChEMBL Synonyms Pelargonidin
Max Phase 0
Trade Names
Molecular Formula C15H11O5

Additional synonyms for CHEMBL1197905 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)c2[o+]c3cc(O)cc(O)c3cc2O
Standard InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10 ...
Download InChI
Standard InChI Key XVFMGWDSJLBXDZ-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1197905

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
271.2 271.0606 3.28 1 92.22 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.38 - - - 3 20 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL1197905. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XVFMGWDSJLBXDZ-UHFFFAOYSA-O
Wikipedia Pelargonidin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1197905



ACToR 7690-51-9
BindingDB 50121994
Brenda 2754
ChEBI 25863
eMolecules 5752519
Human Metabolome Database HMDB0125089
IBM Patent System 5FD4F71E9D1AD88BFFF011D937A553A2
KEGG Ligand C05904
LipidMaps LMPK12010003
Metabolights MTBLC25863
Nikkaji J238.585F
PubChem 440832
PubChem: Thomson Pharma 14872666
SureChEMBL SCHEMBL20592
ZINC ZINC000000391840

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