NAV

Tributyrin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tributyrin
DrugBank Accession Number
DB12709
Background

Tributyrin has been used in trials studying the treatment of Prostate Cancer and Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 302.3633
Monoisotopic: 302.172938564
Chemical Formula
C15H26O6
Synonyms
Not Available
External IDs
  • FEMA NO. 2223
  • NSC-661583
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCaspase-3
activator
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerolipids
Sub Class
Triradylcglycerols
Direct Parent
Triacylglycerols
Alternative Parents
Tricarboxylic acids and derivatives / Fatty acid esters / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butyrate ester, triglyceride (CHEBI:35020) / Triacylglycerols (C13870) / a triacylglycerol (CPD-13014)
Affected organisms
Not Available

Chemical Identifiers

UNII
S05LZ624MF
CAS number
60-01-5
InChI Key
UYXTWWCETRIEDR-UHFFFAOYSA-N
InChI
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
IUPAC Name
1,3-bis(butanoyloxy)propan-2-yl butanoate
SMILES
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

References

General References
Not Available
Human Metabolome Database
HMDB0031094
KEGG Compound
C13870
PubChem Compound
6050
PubChem Substance
347828907
ChemSpider
13849665
BindingDB
50212744
ChEBI
35020
ChEMBL
CHEMBL118722
ZINC
ZINC000003860906
PDBe Ligand
NTK
Wikipedia
Tributyrin
PDB Entries
6tp8

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentProstate Cancer / Unspecified Adult Solid Tumor, Protocol Specific1
1TerminatedTreatmentParkinson's Disease (PD)1
0Not Yet RecruitingPreventionHematopoietic Cell Transplantation (HCT)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.317 mg/mLALOGPS
logP2.71ALOGPS
logP2.92Chemaxon
logS-3ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.9 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity75.65 m3·mol-1Chemaxon
Polarizability32.97 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9100000000-a0f9426f5cd5d1ad3c83
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9110000000-053a735053ae0621fe88
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fvi-0895000000-7d14b3a27b4ac8d01b24
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ri-5921000000-d3757db1ab9159ac1ccb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p9-8910000000-d3f2d67409caa50f8bb9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1960000000-ee6327cbf39b87b6bea0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08i9-5910000000-8ece221b7d1961d2370e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0592-6910000000-e2b62ec00e292fcc99d8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.0007315
predicted
DarkChem Lite v0.1.0
[M-H]-189.1340315
predicted
DarkChem Lite v0.1.0
[M-H]-174.9994
predicted
DeepCCS 1.0 (2019)
[M+H]+188.4184315
predicted
DarkChem Lite v0.1.0
[M+H]+189.9420315
predicted
DarkChem Lite v0.1.0
[M+H]+177.35742
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.1471315
predicted
DarkChem Lite v0.1.0
[M+Na]+189.1900315
predicted
DarkChem Lite v0.1.0
[M+Na]+183.45056
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Caspase-3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Activator
General Function
Phospholipase a2 activator activity
Specific Function
Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
Gene Name
CASP3
Uniprot ID
P42574
Uniprot Name
Caspase-3
Molecular Weight
31607.58 Da
References
  1. Clarke KO, Feinman R, Harrison LE: Tributyrin, an oral butyrate analogue, induces apoptosis through the activation of caspase-3. Cancer Lett. 2001 Sep 28;171(1):57-65. doi: 10.1016/s0304-3835(01)00574-2. [Article]

Drug created at October 20, 2016 23:43 / Updated at June 27, 2022 21:43