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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL128000
CHEMBL128000
Compound Name BUTEIN
ChEMBL Synonyms 3,4,2',4'-Tetrahydroxychalone | Butein
Max Phase 0
Trade Names
Molecular Formula C15H12O5

Additional synonyms for CHEMBL128000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
Standard InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-1 ...
Download InChI
Standard InChI Key AYMYWHCQALZEGT-ORCRQEGFSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL128000

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 2.73 3 97.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.44 - 2.41 2 2 20 0.39

Structural Alerts

There are 9 structural alerts for CHEMBL128000. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AYMYWHCQALZEGT-ORCRQEGFSA-N
PubChem SID: 26756904 SID: 505861
Wikipedia Butein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL128000



ACToR 487-52-5 21849-70-7
Atlas butein
BindingDB 50042949
ChEBI 3237
eMolecules 534999
FDA SRS 4WVS5M0LGF
KEGG Ligand C08578
LINCS LSM-42896
LipidMaps LMPK12120111
MolPort MolPort-006-111-425
Nikkaji J277.632D J11.660B
PDBe BUN
PubChem 5281222
PubChem: Drugs of the Future 12014637
PubChem: Thomson Pharma 15466813
Selleck butein
SureChEMBL SCHEMBL139243
ZINC ZINC000012428433

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