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
Weight
Average: 302.3633
Monoisotopic: 302.172938564
Chemical Formula
C15H26O6
Synonyms
Not Available
External IDs
  • FEMA NO. 2223
  • NSC-661583

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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
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/MSsplash10-0gi0-5394000000-304f76d016357e821b0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0101-9760000000-6848825de9567ba194e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0097-9810000000-35b9ece3f31634fc62d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0hg9-9043000000-c4e831f71730d4b8fb4c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-9120000000-8771fa01e9527f035d94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-9110000000-ca656f812abdec470143

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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