Substrate
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Generation 1
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Generation 2
XenoSite
Aspernigrin b
COc1cc(C(Cc2ccccc2)n2cc(C(N)=O)c(=O)cc2Cc2ccccc2)oc(=O)c1
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 1
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Aspernigrin a
NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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NC(=O)C1=CNC(=Cc2ccccc2)C(=O)C1=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 3
Select a metabolite to form the next generation.
dehydration
Probability 0.32
0.32
dehydration
Probability 0.32
0.32
15o
hydrogenation
Probability 0.32
0.32
oxygen reduction
Probability 0.32
0.32
dehydration
Probability 0.25
0.25
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