Quingestanol acetate

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Quingestanol acetate

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SMILES:C#CC1(OC(C)=O)CCC2C3CC=C4C=C(OC5CCCC5)CCC4C3CCC21C

InChI:InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3

InChI key:FLGJKPPXEKYCBY-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/C25H34...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Reagents
pubchem

Acetic Acid

drugmap

Acetic Acid, Glacial

16-Hydroxylation of sterol BTMR0407
Reagents

Metabolite: InChI=1S/C27H36...

2-Hydroxylation of sterol BTMR0398
Reagents

Metabolite: InChI=1S/C27H36...

4-Hydroxylation of sterol BTMR0400
Enzymes: CYP1A2 CYP3A4
Reagents

Metabolite: InChI=1S/C27H36...

Epoxidation of vinyl ether BTMR1026
Enzymes: CYP1A2 CYP3A4
Reagents

Metabolite: InChI=1S/C27H36...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C27H36...