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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451168
CHEMBL451168
Compound Name BUTIN
ChEMBL Synonyms Butin
Max Phase 0
Trade Names
Molecular Formula C15H12O5

Additional synonyms for CHEMBL451168 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4 ...
Download InChI
Standard InChI Key MJBPUQUGJNAPAZ-AWEZNQCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451168

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
272.3 272.0685 2.51 1 86.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.69 - 1.21 1.01 2 20 0.69

Structural Alerts

There are 4 structural alerts for CHEMBL451168. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MJBPUQUGJNAPAZ-AWEZNQCLSA-N
Wikipedia Butin_(molecule)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451168



ACToR 492-14-8
BindingDB 50009647
Brenda 127191
ChEBI 27725
EPA CompTox Dashboard DTXSID60197708
IBM Patent System DC0BADAFDADE3E5B8D53397966EA843F
KEGG Ligand C09614
LipidMaps LMPK12140075
Metabolights MTBLC27725
MolPort MolPort-039-338-317
Nikkaji J19.368B
PubChem 92775
PubChem: Thomson Pharma 57289137
SureChEMBL SCHEMBL68554
ZINC ZINC000004098238

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