Penthienate

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Penthienate

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SMILES:CC[N+](C)(CC)CCOC(=O)C(O)(C1=CC=CS1)C1CCCC1

InChI:InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1

InChI key:NEMLPWNINZELKP-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
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Reagents

Metabolite: InChI=1S/C7H18N...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Reagents

InChI=1S/C11H14O3S/c...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C18H30...

Hydroxylation of alicyclic secondary carbon BTMR1067
Enzymes: CYP2B6 CYP2C9 CYP3A4
Reagents

Metabolite: InChI=1S/C18H30...

Hydroxylation of alicyclic secondary carbon BTMR1067
Enzymes: CYP2B6 CYP2C9 CYP3A4
Reagents

Metabolite: InChI=1S/C18H30...

Epoxidation of thiophene BTMR0131
Reagents

Metabolite: InChI=1S/C18H30...

Thiophene S-oxidation BTMR0102
Reagents

Metabolite: InChI=1S/C18H30...

Alkyl-OH-glucuronidation BTMR0165
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C24H37...