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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL243664
CHEMBL243664
Compound Name ACACETIN
ChEMBL Synonyms NSC-76061
Max Phase 0
Trade Names
Molecular Formula C16H12O5

Additional synonyms for CHEMBL243664 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
Standard InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18) ...
Download InChI
Standard InChI Key DANYIYRPLHHOCZ-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL243664

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
284.3 284.0685 2.88 2 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
6.51 - 2.44 1.24 3 21 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL243664. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DANYIYRPLHHOCZ-UHFFFAOYSA-N
PubChem SID: 103905278 SID: 11112356 SID: 124882285 SID: 124882287 SID: 26749133 SID: 26753748 SID: 56463075
Wikipedia Acacetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL243664



ACToR 480-44-4
BindingDB 23415
Brenda 14039 91589 4661 125030
ChEBI 15335
ChemicalBook CB9316535
eMolecules 474250
EPA CompTox Dashboard DTXSID00197383
FDA SRS KWI7J0A2CC
Human Metabolome Database HMDB0132457
IBM Patent System 0AE1521CD3C18CDF80687498B950CAF7
KEGG Ligand C01470
LINCS LSM-6662
LipidMaps LMPK12110468
Mcule MCULE-8773156096
Metabolights MTBLC15335
MolPort MolPort-003-665-819
Nikkaji J6.166B
PubChem 5280442
PubChem: Drugs of the Future 56310581
PubChem: Thomson Pharma 15369193
SureChEMBL SCHEMBL107712
ZINC ZINC000003871358

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