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

General Information of Drug (ID: DR2035)
Drug Name
Dehydroascorbate
Synonyms
BIS-DEHYDRO-L-ASCORBIC ACID; DEHYDROASCORBIC ACID; Dehydro-L-ascorbic acid; L-Dehydro Ascorbic Acid; L-Dehydroascorbate; L-Dehydroascorbic acid; Oxidized ascorbic acid; Oxidized vitamin C; Y2Z3ZTP9UM; dehydroascorbate; (5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione; (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione; (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione; 490-83-5; CHEBI:27956; DHAA; L-Threo-hexo-2,3-diulosono-1,4-lactone; L-threo-2,3-Hexodiulosonic acid, gamma-lactone; UNII-Y2Z3ZTP9UM
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 174.11 Topological Polar Surface Area 101
Heavy Atom Count 12 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
440667
PubChem SID
7786 ; 10298636 ; 15219547 ; 24712288 ; 24855820 ; 24894191 ; 29204021 ; 36884658 ; 53789738 ; 57403417 ; 68530687 ; 77327812 ; 88835380 ; 92297615 ; 104623586 ; 117613608 ; 131316051 ; 135874386 ; 137003204 ; 140408100 ; 162199578 ; 162221209 ; 164792853 ; 175444061 ; 178101444 ; 179150496 ; 198982379 ; 223509582 ; 226447355 ; 241082335 ; 252346267
ChEBI ID
CHEBI:27956
CAS Number
490-83-5
TTD Drug ID
D0Q0XE
Formula
C6H6O6
Canonical SMILES
C(C(C1C(=O)C(=O)C(=O)O1)O)O
InChI
1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
InChIKey
SBJKKFFYIZUCET-JLAZNSOCSA-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
Ascorbic acid DM004934
54670067
Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005328 Dehydroascorbate Ascorbic acid Reduction - Reduction GSTO1 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Glutathione S-transferase omega-1 (GSTO1) DME0313 Homo sapiens
GSTO1_HUMAN
2.5.1.18
[2]
Glutathione S-transferase omega-2 (GSTO2) DME0314 Homo sapiens
GSTO2_HUMAN
2.5.1.18
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Glutathione S-transferase omega-1 (GSTO1) DME0313 Km = 0.43 microM
GSTO1_HUMAN
[2]
Glutathione S-transferase omega-2 (GSTO2) DME0314 Km = 0.43 microM
GSTO2_HUMAN
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 4733).
2 Structural insights into the dehydroascorbate reductase activity of human omega-class glutathione transferases. J Mol Biol. 2012 Jul 13;420(3):190-203.

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