Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Amaranthin
O=C(O)C1=CC(=CC=[N+]2c3cc(O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)cc3CC2C(=O)[O-])CC(C(=O)O)N1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 1
Show metabolites
O=C(O)C1=CC(CC=[N+]2c3cc(O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)cc3CC2C(=O)[O-])CC(C(=O)O)N1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
NC(CC(C=C(O)C(=O)O)CC=[N+]1c2cc(O)c(OC3OC(CO)C(O)C(O)C3OC3OC(C(=O)O)C(O)C(O)C3O)cc2CC1C(=O)[O-])C(=O)O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
Show metabolites
NC(CC(C=C(O)C(=O)O)CC=[N+]1C2=C(CC1C(=O)[O-])C(=O)C(=O)C(O)=C2)C(=O)O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 4
Select a metabolite to form the next generation.
glucuronidation
Probability 0.45
0.45
glucuronidation
Probability 0.35
0.35
glucuronidation
Probability 0.08
0.08
glucuronidation
Probability 0.05
0.05
glucuronidation
Probability 0.02
0.02