ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL293776
CHEMBL293776
Compound Name HISPIDULIN
ChEMBL Synonyms NSC-122415
Max Phase 0
Trade Names
Molecular Formula C16H12O6

Additional synonyms for CHEMBL293776 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3
Standard InChI InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12 ...
Download InChI
Standard InChI Key IHFBPDAQLQOCBX-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL293776

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
300.3 300.0634 2.59 2 100.13 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
6.51 - 2.04 .83 3 22 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL293776. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IHFBPDAQLQOCBX-UHFFFAOYSA-N
PubChem SID: 26725244 SID: 416148 SID: 50112864

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL293776



ACToR 1447-88-7
BindingDB 50049395
Brenda 18893 77992
ChEBI 75902
ChemicalBook CB6723941
DrugBank DB14008
eMolecules 737101
EPA CompTox Dashboard DTXSID30162786
FDA SRS N7F61604C2
Human Metabolome Database HMDB0128581
IBM Patent System 27B17AA6F3C279FDD1CF6E02D834E458
KEGG Ligand C10058
LipidMaps LMPK12111159
Mcule MCULE-3882973229
Metabolights MTBLC75902
MolPort MolPort-001-740-838
Nikkaji J12.270J
PDBe HUL
PubChem 5281628
PubChem: Thomson Pharma 15097428
SureChEMBL SCHEMBL514926
ZINC ZINC000005732241

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