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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL222557
CHEMBL222557
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H12O6

Additional synonyms for CHEMBL222557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O
Standard InChI InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5 ...
Download InChI
Standard InChI Key GSBNFGRTUCCBTK-DAFODLJHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL222557

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
288.3 288.0634 2.11 3 118.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.22 - 2.01 1.47 2 21 0.34

Structural Alerts

There are 14 structural alerts for CHEMBL222557. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GSBNFGRTUCCBTK-DAFODLJHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL222557



ACToR 484-76-4
BindingDB 50157556
ChEBI 7734
KEGG Ligand C08724
LipidMaps LMPK12120181
Metabolights MTBLC7734
MolPort MolPort-020-172-685
Nikkaji J12.560A
PubChem 5281294
PubChem: Thomson Pharma 24759849
SureChEMBL SCHEMBL34958
ZINC ZINC000004097756

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