(2S)-2-[[2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
| Internal ID | d1ecc67d-f00a-44d6-88e0-e975be84e33c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-2-[[2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | CCC=CCC1C(CCC1O)CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O |
| SMILES (Isomeric) | CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O |
| InChI | InChI=1S/C23H30N2O4/c1-2-3-4-8-18-15(10-11-21(18)26)13-22(27)25-20(23(28)29)12-16-14-24-19-9-6-5-7-17(16)19/h3-7,9,14-15,18,20-21,24,26H,2,8,10-13H2,1H3,(H,25,27)(H,28,29)/b4-3-/t15-,18+,20+,21+/m1/s1 |
| InChI Key | NWLLUBUSXVWCKJ-RKFCMIDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/55993160-83e2-11ee-9d2b-1de51865b067.jpg "2D Structure of (2S)-2-[[2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.74% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.65% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.54% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.56% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.45% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.55% | 98.59% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.41% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.39% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.42% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.63% | 98.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.41% | 83.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.10% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.27% | 97.64% |
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.
| Vicia faba |
| PubChem | 163190366 |
| LOTUS | LTS0113083 |
| wikiData | Q105186669 |