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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:15756
CAS Number: 57-10-3
DrugBank ID: DB03796
TTD ID: D02TVS

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
1-phosphatidylinositol 3-phosphate 5-kinase (PIKFYVE)	OTO3HGAA	FYV1_HUMAN	Post-Translational Modifications	[4]
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.