Pentamorphone

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Pentamorphone

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SMILES:CCCCCNC12C=CC(=O)C3OC4=C(O)C=CC5=C4C31CCN(C)C2C5

InChI:InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3

InChI key:NRPCWSUJMWEFOK-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
Reduction of carbonyl BTMR0368
Enzymes: 1.1.1.184
Reagents

Metabolite: InChI=1S/C22H30...

Aromatic OH-glucuronidation BTMR0166
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C28H36...

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents

Metabolite: InChI=1S/C22H28...

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Reagents

Metabolite: InChI=1S/C23H30...

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

Metabolite: InChI=1S/C22H28...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C22H28...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C21H26...

Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Reagents

Metabolite: InChI=1S/C22H28...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C22H28...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C22H28...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C22H28...

Epoxidation of alkene BTMR0110
Reagents

Metabolite: InChI=1S/C22H28...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C22H28...

Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C22H26...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents
pubchem

Pentanal

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C17H18...

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

Metabolite: InChI=1S/C22H28...

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

Metabolite: InChI=1S/C22H28...

Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group BTMR1209
Enzymes: 1.6.99.1
Reagents

Metabolite: InChI=1S/C22H30...