NTK

2,3-di(butanoyloxy)propyl butanoate

Created: 2019-12-12
Last modified:  2020-05-20

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count46
Aromatic Bond Count0
2D diagram of NTK
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Chemical Component Summary

Name2,3-di(butanoyloxy)propyl butanoate
Systematic Name (OpenEye OEToolkits)2,3-di(butanoyloxy)propyl butanoate
FormulaC15 H26 O6
Molecular Weight302.363
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
SMILESOpenEye OEToolkits2.0.7CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Canonical SMILESCACTVS3.385 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI1.03 InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChIKeyInChI1.03 UYXTWWCETRIEDR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB12709 
NameTributyrin
Groups investigational
DescriptionTributyrin has been used in trials studying the treatment of Prostate Cancer and Unspecified Adult Solid Tumor, Protocol Specific.
SynonymsTributyrin
Categories
  • Glycerides
  • Lipids
CAS number60-01-5

Drug Targets

NameTarget SequencePharmacological ActionActions
Caspase-3MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIII...unknownactivator
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 6050
ChEMBL CHEMBL118722
ChEBI CHEBI:35020