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Preakuammicine

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SMILES:CC=C1CN2CCC34C5=CC=CC=C5N=C3C(CO)(C(=O)OC)C1CC24

InChI:InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3

InChI key:DSOCELULQRKOMA-UHFFFAOYSA-N

Synonyms: methyl -12-ethylidene-10--8,14-diazapentacyclo[9.5.2.0<sup>1,9</sup>.0<sup>2,7</sup>.0<sup>14,1</sup>7]octadeca-2,4,6,8-tetraene-10-carboxylate

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/C20H22...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Reagents
Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C21H24...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C21H24...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C21H24...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C21H24...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C21H24...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C21H24...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C21H24...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C21H24...

Aromatic hydroxylation of fused benzene ring BTMR1031
Reagents

Metabolite: InChI=1S/C21H24...

Aromatic hydroxylation of fused benzene ring BTMR1032
Reagents

Metabolite: InChI=1S/C21H24...

Oxidation of primary alcohol to aldehyde BTMR0105
Enzymes: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C21H22...

Hydroxylation of alicyclic tertiary carbon BTMR1243
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C21H24...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C21H24...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C21H24...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C21H24...

Alkyl-OH-glucuronidation BTMR0165
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C27H32...

Sulfation of primary alcohol BTMR0501
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C21H24...