Details of the Drug

General Information of Drug (ID: DM5BAJ9)

Drug Name

20-HETE

Synonyms

20-hydroxyeicosatetraenoic 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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

320.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H32O3
IUPAC Name: (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid
Canonical SMILES: C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO
InChI: InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-
InChIKey: NNDIXBJHNLFJJP-DTLRTWKJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Short transient receptor potential channel 6 (TRPC6)	TTRBT3W	TRPC6_HUMAN	Activator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Actin, aortic smooth muscle (ACTA2)	OTEDLG8E	ACTA_HUMAN	Gene/Protein Processing	[3]
Collagen alpha-1(I) chain (COL1A1)	OTI31178	CO1A1_HUMAN	Gene/Protein Processing	[3]
Cytochrome P450 4A11 (CYP4A11)	OTPU5J0S	CP4AB_HUMAN	Biotransformations	[4]
Cytochrome P450 4F2 (CYP4F2)	OTKILAER	CP4F2_HUMAN	Biotransformations	[4]
Cytochrome P450 4F3 (CYP4F3)	OTYNSQAM	CP4F3_HUMAN	Biotransformations	[4]
Cytochrome P450 4Z1 (CYP4Z1)	OTKRGJBG	CP4Z1_HUMAN	Regulation of Drug Effects	[5]
Mothers against decapentaplegic homolog 3 (SMAD3)	OTNA96MR	SMAD3_HUMAN	Post-Translational Modifications	[3]
Nuclear factor of activated T-cells, cytoplasmic 4 (NFATC4)	OTTDCUAO	NFAC4_HUMAN	Protein Interaction/Cellular Processes	[6]
Transforming growth factor beta-1 proprotein (TGFB1)	OTV5XHVH	TGFB1_HUMAN	Gene/Protein Processing	[3]
UDP-glucuronosyltransferase 1A1	OTH1C8OJ	UD11_HUMAN	Biotransformations	[7]

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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: 4103).
2	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. (Target id: 491).
3	20-Hydroxytetraenoic acid induces hepatic fibrosis via the TGF-1/Smad3 signaling pathway. Toxicol Lett. 2023 Jan 15;373:1-12. doi: 10.1016/j.toxlet.2022.11.001. Epub 2022 Nov 9.
4	Discovery of rubiarbonone C as a selective inhibitor of cytochrome P450 4F enzymes. Arch Toxicol. 2018 Nov;92(11):3325-3336. doi: 10.1007/s00204-018-2315-8. Epub 2018 Sep 27.
5	Increased expression of CYP4Z1 promotes tumor angiogenesis and growth in human breast cancer. Toxicol Appl Pharmacol. 2012 Oct 1;264(1):73-83. doi: 10.1016/j.taap.2012.07.019. Epub 2012 Jul 25.
6	Constrictor-induced translocation of NFAT3 in human and rat pulmonary artery smooth muscle. Am J Physiol Lung Cell Mol Physiol. 2005 Dec;289(6):L1061-74. doi: 10.1152/ajplung.00096.2005. Epub 2005 Jul 29.
7	Glucuronidation of oxidized fatty acids and prostaglandins B1 and E2 by human hepatic and recombinant UDP-glucuronosyltransferases. J Lipid Res. 2004 Sep;45(9):1694-703. doi: 10.1194/jlr.M400103-JLR200. Epub 2004 Jul 1.