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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

  • 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 2.64 2 75.99 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 2 21 0.89

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
eMolecules 474250
EPA CompTox Dashboard DTXSID00197383
FDA SRS KWI7J0A2CC
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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