ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:XVFMGWDSJLBXDZ-UHFFFAOYSA-O
Wikipedia Pelargonidin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1197905



ACToR 7690-51-9
ChEBI 25863
eMolecules 5752519
IBM Patent System 5FD4F71E9D1AD88BFFF011D937A553A2
IBM Patents US5925620 EP0361124B1 WO1996011692A1 WO1992003146A1 WO1997041137A1 EP0785790A1 EP0361124A1
KEGG Ligand C05904
Nikkaji J238.585F
PubChem 440832
PubChem: Thomson Pharma 14872666
SureChEMBL SCHEMBL20592
ZINC ZINC00391840

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