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

General Information of Drug (ID: DR2377)
Drug Name
Dinoterb
Synonyms
DINOTERB; Dinoterb [BSI:ISO]; Dinoterbe; Dinoterbe [ISO-French]; EPA Pesticide Chemical Code 228400; Herbogil; Phenol, 2-tert-butyl-4,6-dinitro-; Phenol, o-t-butyl-4,6-dinitro-; Phenol, o-tert-butyl-4,6-dinitro-; Stirpan forte; 1420-07-1; 2,4-Dinitro-6-tert-butylphenol; 2-(1,1-Dimethylethyl)-4,6-dinitrophenol; 2-tert-Butyl-4,6-dinitrophenol; 2-tert-Butyl-4,6-dinitrophenol [ISO]; 2O5H456CFI; BRN 1887173; Caswell No. 392F; Dntbp; EINECS 215-813-8; HSDB 1598; NSC 166496; Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-; UNII-2O5H456CFI
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 240.21 Topological Polar Surface Area 112
Heavy Atom Count 17 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
14994
ChEBI ID
CHEBI:81883
CAS Number
1420-07-1
Formula
C10H12N2O5
Canonical SMILES
CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
InChIKey
IIPZYDQGBIWLBU-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Dinoterb M1 PDM007555 N. A. Reduction - Nitroreduction of nitroarene to hydroxylamine 1 Human
Dinoterb M2 PDM007556 N. A. Reduction - Nitroreduction of nitroarene to hydroxylamine 1 Human
Dinoterb M3 PDM007557 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
Dinoterb M4 PDM007558 N. A. Reduction - Nitroreduction of nitroarene to nitrosoarene 1 Gut microbial environment
Dinoterb M5 PDM007559 N. A. Reduction - Nitroreduction of nitroarene to nitrosoarene 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 BM3 (cypBM3) DME1236 Bacillus megaterium
M9TKI6_BACME
1.14.14.1
[2]
References
1 yelosuppressive activity of two herbicides, atrazine and dinoterb, on human haematopoietic progenitor cells: An in vitro assay to evaluate the effects of intermediate or long-term exposure. Toxicol In Vitro. 1998 Apr;12(2):183-90.
2 PEGylation of cytochrome P450 enhances its biocatalytic performance for pesticide transformation. Int J Biol Macromol. 2017 Dec;105(Pt 1):163-170.

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