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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454173
CHEMBL454173
Compound Name ZEARALENONE
ChEMBL Synonyms Zearalenone
Max Phase 0
Trade Names
Molecular Formula C18H22O5

Additional synonyms for CHEMBL454173 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Standard InChI InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11 ...
Download InChI
Standard InChI Key MBMQEIFVQACCCH-QBODLPLBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454173

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
318.4 318.1467 3.44 0 83.82 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
7.58 - 2.77 2.46 1 23 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL454173. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MBMQEIFVQACCCH-QBODLPLBSA-N
PubChem SID: 144208351 SID: 144213818 SID: 17388663 SID: 17389683 SID: 26752275 SID: 49674412
Wikipedia Zearalenone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454173



Atlas zearalenone
BindingDB 50247676
Brenda 16728
ChEBI 10106
eMolecules 533474
EPA CompTox Dashboard DTXSID0021460
FDA SRS 5W827M159J
KEGG Ligand C09981
LipidMaps LMPK04000016
Mcule MCULE-7589492367
Metabolights MTBLC10106
MolPort MolPort-001-017-582
Nikkaji J2.749I J3.201.628F
PDBe ZER
PubChem 5281576
PubChem: Thomson Pharma 14850406
SureChEMBL SCHEMBL33754
ZINC ZINC000003881412

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