Substrate
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Generation 1
XenoSite
Andrastin e
COC(=O)C12C([O-])=C(C)C(=O)C1(C)C(C)=CC1C3(C)CCC(O)C(C)(C)C3CCC12C
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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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COC(=O)C12C(=O)C(C)=C([O-])C1(C)C1(C)OC1C1C3(C)CCC(O)C(C)(C)C3CCC12C
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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
Select a metabolite to form the next generation.
hydrolysis
Probability 0.33
0.33
hydrolysis
Probability 0.33
0.33
hydrolysis
Probability 0.33
0.33
Methanol
dehydration
Probability 0.20
0.20
dehydration
Probability 0.20
0.20
15o
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