Substrate
/
Generation 1
/
Generation 2
XenoSite
Anthraniloyl-coa
CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
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Nc1ccccc1C(=O)SCCNC(=O)CC(=O)O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 2
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Malonic semialdehyde
O=CCC(=O)O
CHEBI
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 3
Select a metabolite to form the next generation.
dehydration
Probability 0.56
0.56
Propionic acid
dehydration
Probability 0.56
0.56
15o
hydrogenation
Probability 0.56
0.56
Hydracrylic acid
oxygen reduction
Probability 0.56
0.56
Hydracrylic acid
hydroxylation
Probability 0.04
0.04
Showing 5 of 25 metabolites
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