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
Dehydrogenation of primary alcohol BTMR0029
Enzymes: 1.1.1.1
Reagents

Metabolite: InChI=1S/C22H29...

Aromatic OH-glucuronidation BTMR0166
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C28H39...

N-Glucuronidation of tertiary aliphatic amine BTMR0244
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C28H39...

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents

Metabolite: InChI=1S/C22H31...

Sulfation of primary alcohol BTMR0501
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C22H31...

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Reagents

Metabolite: InChI=1S/C23H33...

O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C22H31...

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Reagents

Metabolite: InChI=1S/C22H31...

Hydroxylation of benzene on carbon ortho to electron donating group BTMR1045
Reagents

Metabolite: InChI=1S/C22H31...

Hydroxylation of benzene on carbon ortho to electron donating group BTMR1045
Reagents

Metabolite: InChI=1S/C22H31...

N-Oxidation of aliphatic tertiary amine BTMR1100
Enzymes: CYP1A2 CYP2D6 CYP3A4
Reagents

Metabolite: InChI=1S/C22H31...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents

Metabolite: InChI=1S/C22H31...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents

Metabolite: InChI=1S/C22H31...

N-Deisopropylation BTMR0051
N-Deisopropylation BTMR0051
Reagents

Metabolite: InChI=1S/C19H25...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C22H31...

Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C22H29...

O-Hydroxylation of phenol BTMR1037
Reagents

Metabolite: InChI=1S/C22H31...

N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C3H6O/...

N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C19H25...

N-Dealkylation of acyclic tertiary amine BTMR1142
N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C16H16...

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

Metabolite: InChI=1S/C22H31...

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

Metabolite: InChI=1S/C22H31...

Reactions that metabolism produce from this molecule
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products