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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL50
CHEMBL50
Compound Name QUERCETIN
ChEMBL Synonyms Sophoretin | C.I. Natural Red 1 | Xanthaurine | Meletin | Quercetin Dihydrate | NSC-9219
Max Phase 0
Trade Names
Molecular Formula C15H10O7

Additional synonyms for CHEMBL50 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12) ...
Download InChI
Standard InChI Key REFJWTPEDVJJIY-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL50

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
302.2 302.0427 1.63 1 127.45 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - 1.99 .63 2 22 0.51

Structural Alerts

There are 6 structural alerts for CHEMBL50. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:REFJWTPEDVJJIY-UHFFFAOYSA-N
PubChem SID: 11111704 SID: 11111705 SID: 11111706 SID: 11113933 SID: 124881262 SID: 124881263 SID: 124881264 SID: 124881266 SID: 124881267 SID: 124881272 SID: 124881274 SID: 144209506 SID: 144210605 SID: 26747157 SID: 26752084 SID: 26752085 SID: 26752086 SID: 50104737 SID: 50104738 SID: 50104739 SID: 50113478 SID: 50113479 SID: 50113480 SID: 50113481 SID: 74741 SID: 85231204 SID: 90341524 SID: 99460891
Wikipedia Quercetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL50



ACToR 117-39-5
Atlas quercetin
BindingDB 7460
ChEBI 16243
DrugBank DB04216
DrugCentral 3514
eMolecules 729752
EPA CompTox Dashboard DTXSID4021218
FDA SRS 9IKM0I5T1E
Guide to Pharmacology 5346
Human Metabolome Database HMDB05794
IBM Patent System 7F03231806FCAB91CE21BF90CE537296
KEGG Ligand C00389
LINCS LSM-4199
LipidMaps LMPK12110004
Mcule MCULE-2433372790
MolPort MolPort-001-740-557
Nikkaji J2.907F
PDBe QUE
PubChem 5280343
PubChem: Drugs of the Future 12014036
PubChem: Thomson Pharma 14898468
Selleck Quercetin(Sophoretin)
SureChEMBL SCHEMBL19723
ZINC ZINC03869685

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