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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1277323
CHEMBL1277323
Compound Name QUERCETAGETINIDIN
ChEMBL Synonyms Quercetagetinidin
Max Phase 0
Trade Names
Molecular Formula C15H11O7+

Additional synonyms for CHEMBL1277323 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1O)c2[o+]c3cc(O)c(O)c(O)c3cc2O
Standard InChI InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15 ...
Download InChI
Standard InChI Key PWDAKBACEAGRSH-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1277323

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
303.3 303.0499 2.61 1 132.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 6 1 7 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.09 - - - 3 22 0.3

Structural Alerts

There are 10 structural alerts for CHEMBL1277323. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PWDAKBACEAGRSH-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1277323



ACToR 42529-06-6
Brenda 28421
ChEBI 28090
EPA CompTox Dashboard DTXSID30331612
Human Metabolome Database HMDB0130398
IBM Patent System 19F6C62334E8CC09CAEFA86EFAC85D28
KEGG Ligand C08646
LipidMaps LMPK12010428
Nikkaji J2.682.778G
PubChem 441697
SureChEMBL SCHEMBL1095375
ZINC ZINC000004097730

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