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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL413552
CHEMBL413552
Compound Name QUERCETAGETIN
ChEMBL Synonyms Quercetagetin
Max Phase 0
Trade Names
Molecular Formula C15H10O8

Additional synonyms for CHEMBL413552 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=C(Oc2cc(O)c(O)c(O)c2C1=O)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(2 ...
Download InChI
Standard InChI Key ZVOLCUVKHLEPEV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL413552

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
318.2 318.0376 1.39 1 147.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 1 8 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.12 - 1.23 -.38 2 23 0.43

Structural Alerts

There are 11 structural alerts for CHEMBL413552. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Wikipedia Quercetagetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL413552



ACToR 90-18-6
BindingDB 23408
ChEBI 8695
eMolecules 4368630
EPA CompTox Dashboard DTXSID80237978
FDA SRS SV68G507VO
Human Metabolome Database HMDB0126560
IBM Patent System CEE76027CC5F9A4247FBA722D7A58233
KEGG Ligand C10122
LipidMaps LMPK12112983
Metabolights MTBLC8695
MolPort MolPort-006-147-776
Nikkaji J10.601A
PDBe MYU
PubChem 5281680
PubChem: Thomson Pharma 14850392
SureChEMBL SCHEMBL554527
ZINC ZINC000005784821

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