Substrate
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Generation 1
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Generation 2
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(O)c(S(=O)(=O)O)c(=O)c2c(=O)c3c(O)c(O)c(S(=O)(=O)O)c(O)c3c(=O)c1=2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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O=C1C2=C(C(=O)c3c(O)c(S(=O)(=O)O)c(O)c(O)c31)C(=O)C1(O)OC1(S(=O)(=O)O)C2=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 3
Select a metabolite to form the next generation.
dehydration
Probability 0.26
0.26
15o
dehydration
Probability 0.26
0.26
hydrogenation
Probability 0.26
0.26
oxygen reduction
Probability 0.26
0.26
epoxide opening
Probability 0.25
0.25
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