Nisterime

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Nisterime

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SMILES:CC12CCC3C(CCC4CC(=NOC5=CC=C([N+](=O)[O-])C=C5)C(Cl)CC43C)C1CCC2O

InChI:InChI=1S/C25H33ClN2O4/c1-24-12-11-20-18(19(24)9-10-23(24)29)8-3-15-13-22(21(26)14-25(15,20)2)27-32-17-6-4-16(5-7-17)28(30)31/h4-7,15,18-21,23,29H,3,8-14H2,1-2H3

InChI key:FSSASQYIDSGHST-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
Dehydrogenation of 17-beta-hydroxysteroid BTMR0370
Enzymes: 1.1.1.239
Reagents

Metabolite: InChI=1S/C25H31...

Nitroreduction of nitroarene to hydroxylamine BTMR1222
Enzymes: 1.6.2.4
Reagents

Metabolite: InChI=1S/C25H35...

11-beta-Hydroxylation of sterol BTMR0406
Enzymes: 1.14.15.4
Reagents

Metabolite: InChI=1S/C25H33...

17-OH-Glucuronidation of sterol BTMR0163
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C31H41...

16-Hydroxylation of sterol BTMR0407
Reagents

Metabolite: InChI=1S/C25H33...

2-Hydroxylation of sterol BTMR0398
Reagents

Metabolite: InChI=1S/C25H33...

4-Hydroxylation of sterol BTMR0400
Enzymes: CYP1A2 CYP3A4
Reagents

Metabolite: InChI=1S/C25H33...

6-Hydroxylation of sterol BTMR0402
Reagents

Metabolite: InChI=1S/C25H33...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C25H33...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C25H33...

Nitroreduction of nitroarene to nitrosoarene BTMR1293
Enzymes: Bacterial oxygen-insensitive NADPH nitroreductase
Reagents

Metabolite: InChI=1S/C25H33...

Reactions that metabolism produce from this molecule
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
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Nisterime acetate