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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL244743
CHEMBL244743
Compound Name ESCULETIN
ChEMBL Synonyms Esculetin | 6,7-Dihydroxycoumarin
Max Phase 0
Trade Names
Molecular Formula C9H6O4

Additional synonyms for CHEMBL244743 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc2OC(=O)C=Cc2cc1O
Standard InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-1 ...
Download InChI
Standard InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL244743

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
178.1 178.0266 1.42 0 66.76 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
7.74 - .88 .71 1 13 0.36

Structural Alerts

There are 9 structural alerts for CHEMBL244743. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ILEDWLMCKZNDJK-UHFFFAOYSA-N
PubChem SID: 11112320 SID: 124882249 SID: 26748438 SID: 855593 SID: 87294
Wikipedia Aesculetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL244743



ACToR 305-01-1
BindingDB 34571
Brenda 88168 11109 1533 143377
ChEBI 490095
eMolecules 475047
EPA CompTox Dashboard DTXSID3075383
FDA SRS SM2XD6V944
Guide to Pharmacology 5180
Human Metabolome Database HMDB0030819
IBM Patent System CBB06B8FC410506906FF1274F9D4A56F
KEGG Ligand C09263
LINCS LSM-6624
Mcule MCULE-4460039316
Metabolights MTBLC490095
MolPort MolPort-000-709-311
Nikkaji J5.493C
NMRShiftDB 10016210
PubChem 5281416
PubChem: Thomson Pharma 15120576
Rhea 490095
SureChEMBL SCHEMBL24641
ZINC ZINC000000057908

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