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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL482581
CHEMBL482581
Compound Name ESCULIN
ChEMBL Synonyms NSC-26665
Max Phase 0
Trade Names
Molecular Formula C15H16O9

Additional synonyms for CHEMBL482581 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H ...
Download SMILES
Standard InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3 ...
Download InChI
Standard InChI Key XHCADAYNFIFUHF-TVKJYDDYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL482581

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
340.3 340.0794 -0.51 3 145.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7 - -1.31 -1.85 1 24 0.36

Structural Alerts

There are 8 structural alerts for CHEMBL482581. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XHCADAYNFIFUHF-TVKJYDDYSA-N
PubChem SID: 144204004 SID: 26754256
Wikipedia Aesculin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL482581



Brenda 3339 137997 101819
ChEBI 4853
DrugBank DB13155
eMolecules 531050
EPA CompTox Dashboard DTXSID7045318
FDA SRS 1Y1L18LQAF
IBM Patent System E8E0A1413B96A612CC50E9C0B6E3C775
KEGG Ligand C09264
Mcule MCULE-8058387809
Metabolights MTBLC4853
MolPort MolPort-001-683-942
Nikkaji J6.981G
PubChem 5281417
PubChem: Thomson Pharma 14875661
Selleck Aesculin(Esculin)
SureChEMBL SCHEMBL2893
ZINC ZINC000003860441

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