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

General Information of Drug (ID: DR2690)
Drug Name
Sinigrin
Synonyms
Allyl glucosinolate; Glucoside of allyl isothiocyanate; LS-71494; Q423248; Sinigrin; Sinigrin hydrate; Sinigrin potassium; 3952-98-5; 64550-88-5; API0004182; CCRIS 3715; CS-0008936; EINECS 223-545-8; Glucopyranose, 1-thio-, 1-(3-butenohydroximate) NO-(hydrogensulfate), monopotassium salt, beta-D-; HY-N0404; MFCD00149447; NSC 407279; NSC 90774; Potassium 1-(beta-D-glucopyranosylthio)but-3-enylideneaminooxysulphonate; S0156; SCHEMBL17239385; beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate), monopotassium salt
Indication Hepatocellular carcinoma [ICD11: 2C12] Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 397.5 Topological Polar Surface Area 203
Heavy Atom Count 23 Rotatable Bond Count 7
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
23682211
CAS Number
3952-98-5
Formula
C10H16KNO9S2
Canonical SMILES
C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
InChI
1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
InChIKey
QKFAFSGJTMHRRY-OCFLFPRFSA-M
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
Ally isothiocyanate DM005515
5971
Unclear 1 [3]
Ally nitrile DM005516
8009
Unclear 1 [3]
Ally thiocyanate DM005517
69816
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005884 Sinigrin Ally isothiocyanate Unclear Unclear [3]
MR005885 Sinigrin Ally nitrile Unclear Unclear [3]
MR005886 Sinigrin Ally thiocyanate Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1265 Escherichia coli Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME2047 Enterococcus casseliflavus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME2049 Lactobacillus agilis Not Available Not Available [2]
References
1 Sinigrin and its therapeutic benefits. Molecules. 2016 Mar 29;21(4):416.
2 Glucosinolate and desulfo-glucosinolate metabolism by a selection of human gut bacteria. Curr Microbiol. 2016 Sep;73(3):442-451.
3 Metabolism of sinigrin (2-propenyl glucosinolate) by the human colonic microflora in a dynamic in vitro large-intestinal model

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