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(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
Generation 2
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O=c1c2c(c(=O)c3c(=O)c(=O)c(S(=O)(=O)O)c(O)c1=3)C(O)=C(S(=O)(=O)O)C1(O)OC21O
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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.
epoxide opening
Probability 0.14
0.14
epoxide opening
Probability 0.14
0.14
epoxide opening
Probability 0.13
0.13
epoxide opening
Probability 0.13
0.13
dehydration
Probability 0.11
0.11
15o
Showing 5 of 88 metabolites
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