Substrate
/
Generation 1
/
Generation 2
XenoSite
Aspergillusene b
Cc1c(CCC(C)C)oc2cc(C(=O)O)ccc12
CHEBI
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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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Cc1c2c(oc1=CCC(C)C)=CC(C(=O)O)=CC2=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC1=C2C(=O)C=C(C(=O)O)C=C2OC12OC2CC(C)C
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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.
dehydration
Probability 0.30
0.30
dehydration
Probability 0.30
0.30
15o
hydrogenation
Probability 0.30
0.30
oxygen reduction
Probability 0.30
0.30
hydroxylation
Probability 0.09
0.09
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