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

General Information of Drug (ID: DR2654)
Drug Name	Gluconasturtiin
Synonyms	Gluconasturtiin; Q412097; 2-Phenylethyl glucosinolate; 499-30-9; CHEBI:79347; CHEMBL3140279
Indication	Prostate cancer [ICD11: 2C82]			Investigative	[1]
Structure
Structure	3D MOL		2D MOL
Pharmaceutical Properties	Molecular Weight	423.5	Topological Polar Surface Area		200
	Heavy Atom Count	27	Rotatable Bond Count		8
	Hydrogen Bond Donor Count	5	Hydrogen Bond Acceptor Count		11
Cross-matching ID	PubChem CID 5464032 ChEBI ID CHEBI:79347 Formula C15H21NO9S2 Canonical SMILES C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O InChI 1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1 InChIKey CKIJIGYDFNXSET-OOMJLXHVSA-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
M320T2161	DM006506	N. A.	Unclear	1	[3]
M368T3033	DM006507	N. A.	Unclear	1	[3]

The Full List of Metabolic Reaction (MR) of This Drug

MR ID	Reactant	Product	MR Type	DME	REF
MR007002	Gluconasturtiin	M320T2161	Unclear	Unclear	[3]
MR007003	Gluconasturtiin	M368T3033	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	Phenethyl isothiocyanate: a comprehensive review of anti-cancer mechanisms. Biochim Biophys Acta. 2014 Dec;1846(2):405-24.
2	Glucosinolate and desulfo-glucosinolate metabolism by a selection of human gut bacteria. Curr Microbiol. 2016 Sep;73(3):442-451.
3	Resolution of quantitative resistance to clubroot into QTL-specific metabolic modules

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