Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
Alkyl-OH-glucuronidation BTMR0165
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C29H44...

Sulfation of secondary alcohol BTMR0502
Enzimas: 2.8.2.2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of antepenultimate aliphatic secondary carbon BTMR1072
Enzimas: 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
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: CYP1A2
Reagents

Metabolite: InChI=1S/C23H36...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzimas: 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
Enzimas: 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...