Rugulovasine

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Rugulovasine

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SMILES:CNC1CC2=CNC3=CC=CC(=C23)C12C=C(C)C(=O)O2

InChI:InChI=1S/C16H16N2O2/c1-9-7-16(20-15(9)19)11-4-3-5-12-14(11)10(8-18-12)6-13(16)17-2/h3-5,7-8,13,17-18H,6H2,1-2H3

InChI key:QTWQJTORJVFWAQ-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
Epoxidation of alkene BTMR0110
Reagents

Metabolite: InChI=1S/C16H16...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C15H11...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents
isomerdesign

Methylamine

pubchem

Methylamine

drugmap

[14C]methylamine

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C15H14...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C16H16...

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

Metabolite: InChI=1S/C16H18...