Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Amrubicin
CC(=O)C1(N)Cc2c(O)c3c(c(O)c2C(OC2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 1
Show metabolites
CC(=O)C1(N)Cc2c(O)c3c(c(O)c2C(OC2CC(O)C(O)CO2)C1)C(=O)C1=C(C3=O)C2OC2C=C1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 2
Show metabolites
CC(=O)C1(N)C=C2C(=O)C3=C(C(=O)C4=C(C3=O)C3OC3C=C4)C(O)=C2C(OC2CC(O)C(O)CO2)C1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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stable oxygenation
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unstable oxygenation
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dehydrogenation
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reduction
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hydrolysis
Generation 3
Show metabolites
CC(O)C1(N)C=C2C(=O)C3=C(C(=O)C4=C(C3=O)C3OC3C=C4)C(O)=C2C(OC2CC(O)C(O)CO2)C1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
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Generation 4
Select a metabolite to form the next generation.
glucuronidation
Probability 0.47
0.47
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glucuronidation
Probability 0.19
0.19
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glucuronidation
Probability 0.12
0.12
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glucuronidation
Probability 0.10
0.10
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