Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1194)
Drug Name
Omega-3 Fatty acids
Synonyms Omega-3 Fatty Acids; Omega-3 Polyunsaturates; Epanova; Fatty Acids, Omega-3; QPEOIOLHJXXJFN-GNGJDXFDSA-N; n-3 PUFA; n-3 PUFAs; n-3 Polyunsaturated Fatty Acid; Polyunsaturated Fatty Acids (PUFAs)
Indication Periodontal disease [ICD11: DA0C] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 909.4 Topological Polar Surface Area 112
Heavy Atom Count 66 Rotatable Bond Count 40
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
56842239
PubChem SID
53787907 ; 135264799
TTD Drug ID
D0G7WY
Formula
C60H92O6
Canonical SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
InChI
1S/C22H32O2.C20H30O2.C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-
InChIKey
QPEOIOLHJXXJFN-GNGJDXFDSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Docosahexaenoic acid DM002727
445580
Unclear 1 [5]
Eicosapentaenoic acid DM002725
446284
Unclear 1 [5]
Maresin DM002728
60201795
Unclear 2 [6] , [7] , [6]
Resolvin E1 DM002726
10473088
Unclear 2 [6] , [8] , [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001826 Omega-3 Fatty acids Eicosapentaenoic acid Unclear Unclear [5]
MR001827 Omega-3 Fatty acids Docosahexaenoic acid Unclear Unclear [5]
MR001825 Docosahexaenoic acid Maresin Unclear Unclear [6], [7], [6]
MR001824 Eicosapentaenoic acid Resolvin E1 Unclear Unclear [6], [8], [6]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Arachidonate 5-lipoxygenase (ALOX5) DME0201 Homo sapiens
LOX5_HUMAN
1.13.11.34
[2]
Cytochrome P450 147G1 (cyp147) DME1905 Mycobacterium marinum
B2HE89_MYCMM
1.14.15.28
[3]
Prostaglandin G/H synthase 2 (COX-2) DME0114 Homo sapiens
PGH2_HUMAN
1.14.99.1
[4]
References
1 ClinicalTrials.gov (NCT01997853) Omega-3 Fatty Acids in Chronic Periodontitis..
2 Omega-3 fatty acids and inflammatory processes. Nutrients. 2010 Mar;2(3):355-74.
3 Selective Omega-1 oxidation of fatty acids by CYP147G1 from Mycobacterium marinum. Biochim Biophys Acta Gen Subj. 2019 Feb;1863(2):408-417.
4 Structural basis of fatty acid substrate binding to cyclooxygenase-2. J Biol Chem. 2010 Jul 16;285(29):22152-63.
5 U. S. FDA Label -Omega-3 Fatty acids
6 Evaluation of Cancer Cell Growth Suppressibility of -3 Fatty Acids and Their Metabolites J Oleo Sci. 2022;71(8):1253-1260. doi: 10.5650/jos.ess22183.
7 Resolution medicine in cancer, infection, pain and inflammation: are we on track to address the next Pandemic?. Cancer Metastasis Rev. 2023 Mar;42(1):13-17. doi: 10.1007/s10555-023-10091-5.
8 Dysregulation of Resolvin E1 Metabolism and Signaling in a Light-Damage Model of Age-Related Macular Degeneration. Int J Mol Sci. 2023 Apr 4;24(7):6749. doi: 10.3390/ijms24076749.

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