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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL399121
CHEMBL399121
Compound Name HESPERETIN
ChEMBL Synonyms NSC-57654
Max Phase 0
Trade Names
Molecular Formula C16H14O6

Additional synonyms for CHEMBL399121 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
Standard InChI InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11 ...
Download InChI
Standard InChI Key AIONOLUJZLIMTK-AWEZNQCLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL399121

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
302.3 302.079 2.36 2 96.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.5 - 1.94 1.53 2 22 0.79

Structural Alerts

There are 3 structural alerts for CHEMBL399121. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AIONOLUJZLIMTK-AWEZNQCLSA-N
PubChem SID: 11112384 SID: 11112385 SID: 124882313 SID: 26754195 SID: 56463566
Wikipedia Hesperetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL399121



ACToR 520-33-2
BindingDB 23418
Brenda 144470 124731 2081
ChEBI 28230
DrugBank DB01094
DrugCentral 1362
eMolecules 538412
EPA CompTox Dashboard DTXSID4022319
FDA SRS Q9Q3D557F1
Human Metabolome Database HMDB05782
IBM Patent System 73DF7658FDAC153C2E36BBD57A7479CB
KEGG Ligand C01709
LINCS LSM-20933
LipidMaps LMPK12140003
Metabolights MTBLC28230
Nikkaji J9.235E
PDBe 6JP
PharmGKB PA164742902
PubChem 72281
PubChem: Thomson Pharma 16889621
Selleck Hesperetin
SureChEMBL SCHEMBL39833
ZINC ZINC000000039092

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