Substrate
/
Generation 1
XenoSite
Alizarin cyanin bbs free acid
O=C1c2c(O)c(O)c(S(=O)(=O)O)c(O)c2C(=O)c2c(O)c(O)c(S(=O)(=O)O)c(O)c21
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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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O=c1c(S(=O)(=O)O)c(O)c2c(=O)c3c(O)c(O)c(S(=O)(=O)O)c(O)c3c(=O)c=2c1=O
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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.
dehydration
Probability 0.05
0.05
15o
dehydration
Probability 0.05
0.05
hydrogenation
Probability 0.05
0.05
oxygen reduction
Probability 0.05
0.05
dehydration
Probability 0.02
0.02
15o
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