Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Alkyl-OH-glucuronidation BTMR0165
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C29H44...

Sulfation of secondary alcohol BTMR0502
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of antepenultimate aliphatic secondary carbon BTMR1072
Enzymes: CYP1A2 CYP2E1
Reagents

Metabolite: InChI=1S/C23H36...

Oxidation of secondary alcohol to ketone BTMR0079
Reagents

Metabolite: InChI=1S/C23H34...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C23H36...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C23H36...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C19H27...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents
Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C23H36...

Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C23H34...

Formation of iminium from pyrrolidine ring BTMR1189
Enzymes: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C23H34...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C23H36...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C23H36...