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(c(=O)c3c(=O)c4ccccc4c(=O)c=3c2=O)C(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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Show metabolites
CC(=O)C1(N)Cc2c(c(=O)c3c(=O)c4c(c(=O)c=3c2=O)C=CC2OC42)C(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)Cc2c(c(=O)c3c(=O)c4c(c(=O)c=3c2=O)C=CC2OC42)C(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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gsh
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protein
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cyanide
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dna
Generation 4
Select a metabolite to form the next generation.
glutathionation
Probability 0.15
0.15
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dna
Probability 0.13
0.13
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protein
Probability 0.05
0.05
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cyanide
Probability 0.00
0.00
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