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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55814
CHEMBL55814
Compound Name ATHRAQUINONES A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H8O4

Additional synonyms for CHEMBL55814 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O
Standard InChI InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7( ...
Download InChI
Standard InChI Key RGCKGOZRHPZPFP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55814

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
240.2 240.0423 2.32 0 74.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.94 - 2.48 1.76 2 18 0.69

Structural Alerts

There are 8 structural alerts for CHEMBL55814. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGCKGOZRHPZPFP-UHFFFAOYSA-N
PubChem SID: 144205039 SID: 170465641 SID: 26749161 SID: 26753749 SID: 539185 SID: 93576736
Wikipedia Alizarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55814



ACToR 72-48-0 1328-02-5
BindingDB 50206434
Brenda 138528 165589 5125
ChEBI 16866
eMolecules 476181
EPA CompTox Dashboard DTXSID5045960
FDA SRS 60MEW57T9G
IBM Patent System 4DAE36C3E09884B3BED11681C4D1411C
KEGG Ligand C01474
LINCS LSM-25636
Mcule MCULE-9793510419
Metabolights MTBLC16866
MolPort MolPort-001-783-920
Nikkaji J2.816I
NMRShiftDB 2336
PubChem 6293
PubChem: Thomson Pharma 15121900
Selleck Alizarin
SureChEMBL SCHEMBL18614
ZINC ZINC000003860973

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