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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19980
CHEMBL19980
Compound Name BREFELDIN A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H24O4

Additional synonyms for CHEMBL19980 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CCC\C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)\C=C\C(=O)O1
Standard InChI InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18) ...
Download InChI
Standard InChI Key KQNZDYYTLMIZCT-KQPMLPITSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL19980

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
280.4 280.1675 2.15 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
12.92 - 1.87 1.87 0 20 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL19980. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQNZDYYTLMIZCT-KQPMLPITSA-N
PubChem SID: 105751 SID: 26751525 SID: 396903 SID: 56422115 SID: 56463468
Wikipedia Brefeldin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19980



BindingDB 97307
Brenda 151027 5284 138818
ChEBI 48080
DrugBank DB07348
eMolecules 484078
FDA SRS XG0D35F9K6
Metabolights MTBLC48080
MolPort MolPort-003-845-305
PDBe AFB
PubChem 5287620
PubChem: Thomson Pharma 14775298 14775297
SureChEMBL SCHEMBL29267
ZINC ZINC000012371944

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