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
About this model
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Generation 1
Show metabolites
NC(=O)c1cn(C(Cc2ccccc2)C2=CC(=O)C(=O)C(=O)O2)c(Cc2ccccc2)cc1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 2
Show metabolites
O=C1C=C(C(=O)Cc2ccccc2)OC(=O)C1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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gsh
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protein
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cyanide
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dna
Generation 3
Select a metabolite to form the next generation.
glutathionation
Probability 0.69
0.69
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protein
Probability 0.53
0.53
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dna
Probability 0.05
0.05
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cyanide
Probability 0.00
0.00
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