(3S,6S)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | 84606002-17d7-4669-a29d-9fd4aac8bea9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28N2O3S2/c1-14(2)11-12-25-16-9-7-15(8-10-16)13-20(27-6)19(24)21(3)18(26-5)17(23)22(20)4/h7-11,18H,12-13H2,1-6H3/t18-,20-/m0/s1 |
| InChI Key | XBKBUMFBHNQOLC-ICSRJNTNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28N2O3S2 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.15413511 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a48c4a00-860f-11ee-8cb9-9f945b7e7c1d.jpg "2D Structure of (3S,6S)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.39% | 92.12% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.34% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.64% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.32% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.43% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.34% | 94.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.13% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.99% | 89.34% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.51% | 89.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.32% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.30% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.14% | 91.11% |
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 | 13877561 |
| LOTUS | LTS0113368 |
| wikiData | Q105324534 |