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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513300
CHEMBL513300
Compound Name DEOXYNIVALENOL
ChEMBL Synonyms Deoxynivalenol
Max Phase 0
Trade Names
Molecular Formula C15H20O6

Additional synonyms for CHEMBL513300 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@ ...
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Standard InChI InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17 ...
Download InChI
Standard InChI Key LINOMUASTDIRTM-QGRHZQQGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL513300

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
296.3 296.126 -1.25 1 99.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.91 - -1.25 -1.25 0 21 0.56

Structural Alerts

There are 11 structural alerts for CHEMBL513300. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LINOMUASTDIRTM-QGRHZQQGSA-N
Wikipedia Vomitoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513300



ACToR 51481-10-8 115825-61-1
eMolecules 26757232 474372
EPA CompTox Dashboard DTXSID3020382
FDA SRS JT37HYP23V
MolPort MolPort-003-925-048
Nikkaji J3.819I
PDBe 3J6
PubChem 40024
PubChem: Thomson Pharma 15047863
SureChEMBL SCHEMBL2694361
ZINC ZINC000005457778

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