N-Phenethylnordesomorphine

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N-Phenethylnordesomorphine

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SMILES:OC1=C2OC3CCCC4C5CC(=C2C34CCN5CCC2=CC=CC=C2)C=C1

InChI:InChI=1S/C24H27NO2/c26-20-10-9-17-15-19-18-7-4-8-21-24(18,22(17)23(20)27-21)12-14-25(19)13-11-16-5-2-1-3-6-16/h1-3,5-6,9-10,18-19,21,26H,4,7-8,11-15H2

InChI key:JZVQXSYNZPVRTQ-UHFFFAOYSA-N

Categories (non-exhaustive):

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
Aromatic OH-glucuronidation BTMR0166
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C30H35...

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents

Metabolite: InChI=1S/C24H27...

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Reagents

Metabolite: InChI=1S/C25H29...

O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H27...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H27...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C24H27...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents
isomerdesign

Phenylacetaldehyde

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C16H19...

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

Metabolite: InChI=1S/C24H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of alicyclic tertiary carbon BTMR1243
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H27...