Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Actinodaphnine
COc1cc2c(cc1O)CC1NCCc3cc4c(c-2c31)OCO4
CHEBI
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 1
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COc1cc2c(cc1O)CC(N)c1c(CCO)cc3c(c1-2)OCO3
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 2
Show metabolites
COC12C=C3C(=CC1(O)O2)CC(N)c1c(CCO)cc2c(c13)OCO2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 3
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COC1=C2C3=CC4(OC)OC4(O)C=C3CC(N)=C2C(CCO)=CC1=O
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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 4
Select a metabolite to form the next generation.
dehydration
Probability 0.31
0.31
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dehydration
Probability 0.31
0.31
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15o
hydrogenation
Probability 0.31
0.31
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oxygen reduction
Probability 0.31
0.31
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dealkylation
Probability 0.24
0.24
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Formaldehyde
Showing 5 of 103 metabolites
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