(S)-4-isobutyl-3-oxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
| Internal ID | 2d6f633b-c68e-4563-9787-30ce6f140a14 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde |
| SMILES (Canonical) | CC(C)CC1C(=O)OCC2=CC=C(N12)C=O |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)OCC2=CC=C(N12)C=O |
| InChI | InChI=1S/C12H15NO3/c1-8(2)5-11-12(15)16-7-10-4-3-9(6-14)13(10)11/h3-4,6,8,11H,5,7H2,1-2H3/t11-/m0/s1 |
| InChI Key | JIDALDBSXBQUJI-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H15NO3 |
| Molecular Weight | 221.25 g/mol |
| Exact Mass | 221.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 48.30 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (S)-4-isobutyl-3-oxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/s-4-isobutyl-3-oxo-34-dihydro-1h-pyrrolo21-c14oxazine-6-carbaldehyde.jpg "2D Structure of (S)-4-isobutyl-3-oxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.20% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.80% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.42% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.16% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132594744 |
| LOTUS | LTS0049620 |
| wikiData | Q105128932 |