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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487402
CHEMBL487402
Compound Name EUPATORIN
ChEMBL Synonyms Eupatorin
Max Phase 0
Trade Names
Molecular Formula C18H16O7

Additional synonyms for CHEMBL487402 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O)C2=CC(=O)c3c(O)c(OC)c(OC)cc3O2
Standard InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14 ...
Download InChI
Standard InChI Key KLAOKWJLUQKWIF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487402

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
344.3 344.0896 2.9 4 98.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - 3.5 2.38 3 25 0.75

Structural Alerts

There are 4 structural alerts for CHEMBL487402. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KLAOKWJLUQKWIF-UHFFFAOYSA-N
PubChem SID: 103905280

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487402



ACToR 855-96-9
BindingDB 50344054
Brenda 151138
ChEBI 136666
ChemicalBook CB3763982
eMolecules 890575
EPA CompTox Dashboard DTXSID20234704
FDA SRS 3J474AV6MY
IBM Patent System 6F59279C7BA2E350942CA6F44CFF8862
LipidMaps LMPK12111239
Mcule MCULE-7438854859
Metabolights MTBLC136666
MolPort MolPort-001-742-461
Nikkaji J7.145E
PubChem 97214
PubChem: Thomson Pharma 15348668
SureChEMBL SCHEMBL555597
ZINC ZINC000000001412

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