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

General Information of Drug (ID: DR1993)
Drug Name
BML3-C01
Synonyms
Adrenic acid; TWSWSIQAPQLDBP-DOFZRALJSA-N; (7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid; 28874-58-0; 7,10,13,16-Docosatetraenoate; 7,10,13,16-Docosatetraenoic acid; 7,10,13,16-Docosatetraenoic acid, (all-Z)-; 7,10,13,16-docosatetraenoic acid, (7Z,10Z,13Z,16Z)-; 7Z,10Z,13Z,16Z-Docosatetraenoic acid; AC1NUZMR; Cis-7,10,13,16-docosatetraenoic acid; BSPBio_001499; CHEBI:53487; CHEMBL1491103; HMS1791K21; HMS1989K21; SCHEMBL19452; all-cis-7,10,13,16-Docosatetraenoic acid; all-cis-docosa-7,10,13,16-tetraenoic acid; cis-7,10,13,16-Docosatetraenoic acid
Indication Discovery agent Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 332.5 Topological Polar Surface Area 37.3
Heavy Atom Count 24 Rotatable Bond Count 16
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
5497181
ChEBI ID
CHEBI:53487
CAS Number
28874-58-0
Formula
C22H36O2
Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O
InChI
1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-
InChIKey
TWSWSIQAPQLDBP-DOFZRALJSA-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
DH-DHET DM006951 N. A. Unclear 1 [4]
DH-diHETE DM006949 N. A. Unclear 1 [4]
DH-EET DM006950 N. A. Unclear 1 [4]
DH-HETE DM006948 N. A. Unclear 1 [4]
DH-PG DM006947 N. A. Unclear 1 [4]
Epoxydocosatrienoic acids(EDTs) DM006945 N. A. Unclear 1 [2]
Dihydroxydocosatrienoic acids DM006946 N. A. Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007560 BML3-C01 Epoxydocosatrienoic acids(EDTs) Unclear CYP [2]
MR007562 BML3-C01 DH-PG Unclear COX [4]
MR007563 BML3-C01 DH-HETE Unclear LO [4]
MR007564 BML3-C01 DH-diHETE Unclear LO [4]
MR007565 BML3-C01 DH-EET Unclear CYP [4]
MR007566 BML3-C01 DH-DHET Unclear CYP [4]
MR007561 Epoxydocosatrienoic acids(EDTs) Dihydroxydocosatrienoic acids Unclear EPHX2 [2]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Bifunctional epoxide hydrolase 2 (EPHX2) DME0389 Homo sapiens
HYES_HUMAN
3.3.2.10
[2]
Prostaglandin G/H synthase 1 (COX-1) DME0091 Homo sapiens
PGH1_HUMAN
1.14.99.1
[3]
Prostaglandin G/H synthase 2 (COX-2) DME0114 Homo sapiens
PGH2_HUMAN
1.14.99.1
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Prostaglandin G/H synthase 1 (COX-1) DME0091 Km = 0.0027 microM
PGH1_HUMAN
[3]
Prostaglandin G/H synthase 2 (COX-2) DME0114 Km = 0.0027 microM
PGH2_HUMAN
[3]
References
1 Adrenic acid as an inflammation enhancer in non-alcoholic fatty liver disease. Arch Biochem Biophys. 2017 Jun 1;623-624:64-75.
2 Adrenic Acid-Derived Epoxy Fatty Acids Are Naturally Occurring Lipids and Their Methyl Ester Prodrug Reduces Endoplasmic Reticulum Stress and Inflammatory Pain
3 Divergent cyclooxygenase responses to fatty acid structure and peroxide level in fish and mammalian prostaglandin H synthases. FASEB J. 2006 Jun;20(8):1097-108.
4 Metabolism of adrenic acid to vasodilatory 1alpha,1beta-dihomo-epoxyeicosatrienoic acids by bovine coronary arteries

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.