D-161

wiki

D-161

Check on wiki

SMILES:OC1=CC=C(CNC2CCC(C(C3=CC=CC=C3)C3=CC=CC=C3)OC2)C=C1

InChI:InChI=1S/C25H27NO2/c27-23-14-11-19(12-15-23)17-26-22-13-16-24(28-18-22)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,22,24-27H,13,16-18H2

InChI key:CFCFEXCFOQWYQK-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/C31H35...

Sulfonation of phenolic compound BTMR1376
Enzymes: 2.8.2.1
Reagents

Metabolite: InChI=1S/C25H27...

Methylation of phenolic compound BTMR1377
Enzymes: 2.1.1.25
Reagents

Metabolite: InChI=1S/C26H29...

O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C25H27...

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

Metabolite: InChI=1S/C25H27...

2-Hydroxylation of 1,4-disubstituted benzene BTMR0037
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C25H27...

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

Metabolite: InChI=1S/C25H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C25H27...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C18H18...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents
drugmap

4-hydroxybenzylamine

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C18H21...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents
isomerdesign

4-HO-BAL

drugmap

4-hydroxybenzaldehyde

4'-Dehydroxylation of substituted benzene BTMR1012
Enzymes: Unspecified bacterial dehydroxylase
Reagents

Metabolite: InChI=1S/C25H27...