3-[[1-(4-Aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
| Internal ID | bb54f2d4-9d8f-4073-bc88-5fd425e38efd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | 3-[[1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(C(=O)NCCCCN)NC(=O)C2C(O2)C(=O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(C(=O)NCCCCN)NC(=O)C2C(O2)C(=O)O |
| InChI | InChI=1S/C17H23N3O5/c18-8-4-5-9-19-15(21)12(10-11-6-2-1-3-7-11)20-16(22)13-14(25-13)17(23)24/h1-3,6-7,12-14H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24) |
| InChI Key | ZERGYHMBBZCBJM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H23N3O5 |
| Molecular Weight | 349.40 g/mol |
| Exact Mass | 349.16377084 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of 3-[[1-(4-Aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-1-4-aminobutylamino-1-oxo-3-phenylpropan-2-ylcarbamoyloxirane-2-carboxylic-acid.jpg "2D Structure of 3-[[1-(4-Aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid")
| 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 | 98.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.90% | 90.20% |
| CHEMBL3891 | P07384 | Calpain 1 | 95.45% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.38% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.17% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.00% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.64% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.64% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.43% | 97.21% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.27% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.98% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 87.72% | 98.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.86% | 94.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.82% | 89.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.87% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.10% | 96.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.68% | 91.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.55% | 97.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.04% | 91.19% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 19423296 |
| LOTUS | LTS0021348 |
| wikiData | Q104667983 |