(3S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | ab93f3bc-5043-4c0a-a3c6-7af752250474 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=CNC3=C(C=CC=C23)CC=C(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)NC(C(=O)N1)CC2=CNC3=C(C=CC=C23)CC=C(C)C |
| InChI | InChI=1S/C19H23N3O2/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-19(24)21-12(3)18(23)22-16/h4-7,10,12,16,20H,8-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,16?/m0/s1 |
| InChI Key | IHJVJWQYVQWURS-HKALDPMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23N3O2 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.17902698 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 3.10 |
| (3S)-3-methyl-6-((7-(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)piperazine-2,5-dione |
| (3S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| RefChem:187961 |
| (3S,6S)-3-methyl-6-((7-(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)piperazine-2,5-dione |
| 165133-90-4 |
| CHEBI:202779 |
![2D Structure of (3S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s-3-methyl-6-7-3-methylbut-2-enyl-1h-indol-3-ylmethylpiperazine-25-dione.jpg "2D Structure of (3S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione")
| 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 | 97.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.90% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.09% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.70% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.40% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.86% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.79% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.70% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.21% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.24% | 83.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.59% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.71% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.23% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.21% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584661 |
| LOTUS | LTS0221471 |
| wikiData | Q77373479 |