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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL519982
CHEMBL519982
Compound Name ALTERNARIOL
ChEMBL Synonyms Alternariol
Max Phase 0
Trade Names
Molecular Formula C14H10O5

Additional synonyms for CHEMBL519982 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)cc2OC(=O)c3c(O)cc(O)cc3c12
Standard InChI InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13( ...
Download InChI
Standard InChI Key CEBXXEKPIIDJHL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL519982

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
258.2 258.0528 2.37 0 90.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.16 - 2.68 2.07 3 19 0.43

Structural Alerts

There are 2 structural alerts for CHEMBL519982. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CEBXXEKPIIDJHL-UHFFFAOYSA-N
PubChem SID: 499202
Wikipedia Alternariol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL519982



ACToR 641-38-3
Brenda 143768
ChEBI 64983
eMolecules 533815
EPA CompTox Dashboard DTXSID80214305
FDA SRS KN9L4260JW
Human Metabolome Database HMDB0030831
IBM Patent System 6F8AF4DA880A6562DAA3C1459CF24BA2
KEGG Ligand C16838
Mcule MCULE-2577421243
Metabolights MTBLC64983
MolPort MolPort-001-739-363
Nikkaji J12.511C
PubChem 5359485
PubChem: Thomson Pharma 16510430
SureChEMBL SCHEMBL1096830
ZINC ZINC000000402623

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