Substrate
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Generation 1
XenoSite
Aculene a
CCC1=CC(=O)C2(C)C1=CC=C(C)CC2OC(=O)C1CCC[NH2+]1
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Show metabolites
C=C1CC(OC(=O)C2CCC[NH2+]2)C2(C)C(=O)C=C(CC)C2=CC1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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stable oxygenation
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unstable oxygenation
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dehydrogenation
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reduction
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hydrolysis
Generation 2
Select a metabolite to form the next generation.
hydrolysis
Probability 0.68
0.68
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hydrolysis
Probability 0.68
0.68
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Proline cation
hydrolysis
Probability 0.68
0.68
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dehydration
Probability 0.32
0.32
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dehydration
Probability 0.32
0.32
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15o
Showing 5 of 119 metabolites
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