Substrate
/
Generation 1
/
Generation 2
XenoSite
Adriamycinol
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(N)C(O)C(C)O1
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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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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(=O)C(O)C(C)O1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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COC1=C2C(=O)c3c(O)c4c(c(O)c3C(=O)C2=CC2OC12)CC(O)(C(O)CO)CC4OC1CC(=O)C(O)C(C)O1
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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 0.27
0.27
dehydration
Probability 0.27
0.27
15o
hydrogenation
Probability 0.27
0.27
oxygen reduction
Probability 0.27
0.27
dealkylation
Probability 0.22
0.22
Formaldehyde
Showing 5 of 161 metabolites
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