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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1057
CHEMBL1057
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H12O5

Additional synonyms for CHEMBL1057 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1
Standard InChI InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-1 ...
Download InChI
Standard InChI Key GNBHRKFJIUUOQI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1057

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
332.3 332.0685 3.67 0 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
9.35 - 2.68 2.68 3 25 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL1057. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GNBHRKFJIUUOQI-UHFFFAOYSA-N
PubChem SID: 144207049 SID: 144213816 SID: 26755297 SID: 29216383

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1057



ACToR 126605-73-0 2321-07-5 518-45-6
Brenda 12530
ChEBI 31624
ChemicalBook CB7753558
DrugBank DB00693
eMolecules 494938
EPA CompTox Dashboard DTXSID0038887
FDA SRS TPY09G7XIR
Human Metabolome Database HMDB0014831
IBM Patent System A9D5187EAFDE29626FDE0FAF1A2A98BA
MolPort MolPort-001-790-632
Nikkaji J7.875A
NMRShiftDB 20202498
PharmGKB PA164746009
PubChem 16850
PubChem: Thomson Pharma 14801979
SureChEMBL SCHEMBL16533
ZINC ZINC000003860453

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