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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL54909
CHEMBL54909
Compound Name FRAXETIN
ChEMBL Synonyms Fraxetin
Max Phase 0
Trade Names
Molecular Formula C10H8O5

Additional synonyms for CHEMBL54909 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C=CC(=O)Oc2c(O)c1O
Standard InChI InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2 ...
Download InChI
Standard InChI Key HAVWRBANWNTOJX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL54909

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
208.2 208.0372 1.21 1 79.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.21 - .98 .5 2 15 0.54

Structural Alerts

There are 9 structural alerts for CHEMBL54909. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HAVWRBANWNTOJX-UHFFFAOYSA-N
PubChem SID: 11113188 SID: 124882932 SID: 124882933 SID: 26750063 SID: 26753785 SID: 93576678

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL54909



ACToR 574-84-5
BindingDB 50206215
Brenda 45527
ChEBI 5169
eMolecules 492333
EPA CompTox Dashboard DTXSID00205992
FDA SRS CD3GD44O3K
IBM Patent System CC1FED7FE956611EBD70122CB46A69CA
KEGG Ligand C09265
LINCS LSM-3712
Mcule MCULE-2693568829
Metabolights MTBLC5169
MolPort MolPort-001-683-945
Nikkaji J11.539H
NMRShiftDB 76067
PubChem 5273569
PubChem: Thomson Pharma 15213400
SureChEMBL SCHEMBL43472
ZINC ZINC000000113309

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