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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL82242
CHEMBL82242
Compound Name QUERCITRIN
ChEMBL Synonyms Quercitrin
Max Phase 0
Trade Names
Molecular Formula C21H20O11

Additional synonyms for CHEMBL82242 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@ ...
Download SMILES
Standard InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(2 ...
Download InChI
Standard InChI Key OXGUCUVFOIWWQJ-HQBVPOQASA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL82242

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
448.4 448.1006 0.59 3 186.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 7 2 11 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.17 - .58 -1.07 2 32 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL82242. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OXGUCUVFOIWWQJ-HQBVPOQASA-N
PubChem SID: 85149171
Wikipedia Quercitrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL82242



BindingDB 50056315
Brenda 94892 72192 123577 1936 147258 126474
ChEBI 17558
eMolecules 531297
EPA CompTox Dashboard DTXSID50200230
FDA SRS 2Y8906LC5P
Human Metabolome Database HMDB0033751
IBM Patent System 7B4C09AEECE6640F118A844893CCE973
KEGG Ligand C01750
Mcule MCULE-7562123660
Metabolights MTBLC17558
MolPort MolPort-000-882-121
Nikkaji J1.578D
PDBe QCT
PubChem 5280459
PubChem: Drugs of the Future 12015661
PubChem: Thomson Pharma 15129887
SureChEMBL SCHEMBL147092
ZINC ZINC000004175638

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