Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Alpha-cyclopiazonate
CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=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 1
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CC(O)=C1CC2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC1(C)C2Cc3cccc4[nH]cc(c34)C2C2CC3(OC3(C)O)C(=O)N21
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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CC(C)(O)C1Cc2cccc3[nH]cc(c23)C1C1CC2(OC2(C)O)C(=O)N1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 4
Select a metabolite to form the next generation.
dna
Probability 0.51
0.51
glutathionation
Probability 0.34
0.34
protein
Probability 0.20
0.20
glutathionation
Probability 0.09
0.09
protein
Probability 0.02
0.02
Showing 5 of 8 metabolites
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