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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL40919
CHEMBL40919
Compound Name KAEMPFERIDE
ChEMBL Synonyms NSC-407294
Max Phase 0
Trade Names
Molecular Formula C16H12O6

Additional synonyms for CHEMBL40919 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
Standard InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11 ...
Download InChI
Standard InChI Key SQFSKOYWJBQGKQ-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL40919

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 2.1 2 96.22 ACID


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
6.33 - 3.5 2.18 2 22 0.79

Structural Alerts

There are 4 structural alerts for CHEMBL40919. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Wikipedia Kaempferide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL40919



ACToR 491-54-3
BindingDB 50084978
Brenda 136804 124053 111079 172825 172909 30766 13699 56862
ChEBI 6099
eMolecules 4368580
EPA CompTox Dashboard DTXSID9034155
FDA SRS 508XL61MPD
Human Metabolome Database HMDB37441
IBM Patent System 4D0BA4658814C7D9ECB8035018B5F8B9
KEGG Ligand C10098
LipidMaps LMPK12110563
Mcule MCULE-9836342232
Metabolights MTBLC6099
Nikkaji J13.293D
PubChem 5281666
PubChem: Thomson Pharma 15443836
SureChEMBL SCHEMBL426774
ZINC ZINC000006411540

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