Details of the Drug

General Information of Drug (ID: DMWUXDZ)

Drug Name
Hexadecanoic acid
Synonyms
Palmitic acid; palmitic acid; 1957/10/3; Cetylic acid; palmitate; n-Hexadecanoic acid; Hexadecylic acid; Hydrofol; n-Hexadecoic acid; 1-Pentadecanecarboxylic acid; Pentadecanecarboxylic acid; Palmitinic acid; C16 fatty acid; hexaectylic acid; Industrene 4516; Emersol 143; Emersol 140; Hystrene 8016; Hystrene 9016; 1-Hexyldecanoic Acid; hexadecoic acid; Palmitinsaeure; Palmitic acid (natural); Palmitic acid, pure; Palmitic acid 95%; Prifac 2960; FEMA No 2832; Fatty acids, C14-18; Pristerene 4934; Edenor C16; Kortacid 1698; Lunac P; Palmitic Acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 256.42
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H32O2
IUPAC Name
hexadecanoic acid
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey
IPCSVZSSVZVIGE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
985
ChEBI ID
CHEMBL82293
CAS Number
57-10-3
UNII
2V16EO95H1
DrugBank ID
DB03796
TTD ID
D02TVS
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid-binding protein 4 (FABP4) TTHWMFZ FABP4_HUMAN Inhibitor [2]
Fatty acid-binding protein 5 (FABP5) TTNT2S6 FABP5_HUMAN Inhibitor [2]
Rhodopsin (RHO) TTH0KSX OPSD_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
182 kDa tankyrase-1-binding protein (TNKS1BP1) OTBIZECQ TB182_HUMAN Post-Translational Modifications [4]
2-5A-dependent ribonuclease (RNASEL) OTP6UQUP RN5A_HUMAN Gene/Protein Processing [5]
5'-AMP-activated protein kinase catalytic subunit alpha-1 (PRKAA1) OT7TNF0L AAPK1_HUMAN Biotransformations [6]
5-hydroxytryptamine receptor 2A (HTR2A) OTWXJX0M 5HT2A_HUMAN Gene/Protein Processing [7]
5-hydroxytryptamine receptor 2B (HTR2B) OTM1AD9J 5HT2B_HUMAN Gene/Protein Processing [7]
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) OT25JBA3 F263_HUMAN Post-Translational Modifications [4]
A-kinase anchor protein 1, mitochondrial (AKAP1) OTIIB2JB AKAP1_HUMAN Post-Translational Modifications [4]
A-kinase anchor protein 13 (AKAP13) OTOZAR14 AKP13_HUMAN Post-Translational Modifications [4]
Abscission/NoCut checkpoint regulator OT6V9IDI ANCHR_HUMAN Post-Translational Modifications [4]
Acetyl-CoA carboxylase 1 (ACACA) OT5CQPZY ACACA_HUMAN Post-Translational Modifications [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1055).
2 Discovery of inhibitors of human adipocyte fatty acid-binding protein, a potential type 2 diabetes target. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4445-8.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4 Functional lipidomics: Palmitic acid impairs hepatocellular carcinoma development by modulating membrane fluidity and glucose metabolism. Hepatology. 2017 Aug;66(2):432-448. doi: 10.1002/hep.29033. Epub 2017 Jun 16.
5 Defects in TLR3 expression and RNase L activation lead to decreased MnSOD expression and insulin resistance in muscle cells of obese people. Cell Death Dis. 2014 Mar 20;5(3):e1136. doi: 10.1038/cddis.2014.104.
6 Dual inhibition of glutaminase and carnitine palmitoyltransferase decreases growth and migration of glutaminase inhibition-resistant triple-negative breast cancer cells. J Biol Chem. 2019 Jun 14;294(24):9342-9357.
7 5-HT 2 receptor mediates high-fat diet-induced hepatic steatosis and very low density lipoprotein overproduction in rats. Obes Res Clin Pract. 2018 Jan-Feb;12(Suppl 2):16-28. doi: 10.1016/j.orcp.2016.03.015. Epub 2016 Apr 28.
8 Permethrin and ivermectin modulate lipid metabolism in steatosis-induced HepG2 hepatocyte. Food Chem Toxicol. 2019 Mar;125:595-604. doi: 10.1016/j.fct.2019.02.005. Epub 2019 Feb 6.