TRIBUTYRIN


Synonyms	Butyrin FEMA NO. 2223 NSC-661583 Tributyrin
Status
Molecule Category	UNKNOWN
UNII	S05LZ624MF


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UYXTWWCETRIEDR-UHFFFAOYSA-N
Smiles	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H26O6
Molecular Weight	302.37
AlogP	2.38
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	78.9
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Tested for hydrolysis with 0.2 ug/mL of PPL (porcine pancreatic lipase), 1.5 ug/mL of colipase and 4 mM sodium taurodeoxycholatet (NaTDC) at a compound concentration of 0.2 g	Sus scrofa	1.0 s-1
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	36.12 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.0 %	Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.0 %

Related Entries

Cross References

Resources	Reference
ChEBI	35020
ChEMBL	CHEMBL118722
DrugBank	DB12709
FDA SRS	S05LZ624MF
Human Metabolome Database	HMDB0031094
KEGG	C13870
PDB	NTK
PubChem	6050
SureChEMBL	SCHEMBL23825
ZINC	ZINC000003860906

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).