Substrate
/
Generation 1
/
Generation 2
XenoSite
Aspidospermine
CCC12CCCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4CC1)C32
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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CCC1(CCCO)CCC2N(C(C)=O)c3c(OC)cccc3C23CCNC13
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CCC1(CCCO)CCC2N(C(C)=O)C3=C(OC)C=CC4OC34C23CCNC13
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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.
dealkylation
Probability 0.36
0.36
Formaldehyde
dealkylation
Probability 0.36
0.36
dealkylation
Probability 0.36
0.36
Methanol
dealkylation
Probability 0.36
0.36
Formic acid
hydrolysis
Probability 0.10
0.10
(11c)acetic acid
Showing 5 of 126 metabolites
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