3-[[4-(3-Methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione
| Internal ID | cdbe3b96-1622-4a30-8867-4bd1872779c9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)C=C2C(=O)NC(C(=O)N2)SC)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)C=C2C(=O)NC(C(=O)N2)SC)C |
| InChI | InChI=1S/C17H20N2O3S/c1-11(2)8-9-22-13-6-4-12(5-7-13)10-14-15(20)19-17(23-3)16(21)18-14/h4-8,10,17H,9H2,1-3H3,(H,18,21)(H,19,20) |
| InChI Key | DFTITSOGUUDLJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20N2O3S |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.11946368 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 3-[[4-(3-Methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-3-methylbut-2-enoxyphenylmethylidene-6-methylsulfanylpiperazine-25-dione.jpg "2D Structure of 3-[[4-(3-Methylbut-2-enoxy)phenyl]methylidene]-6-methylsulfanylpiperazine-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 | 97.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.33% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.91% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.99% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.26% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.84% | 94.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.09% | 83.57% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.69% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.06% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.86% | 95.93% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.13% | 92.51% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.12% | 94.62% |
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.
| Aniba ferrea |
| Licaria brasiliensis |
| Ocotea porosa |
| PubChem | 85094459 |
| LOTUS | LTS0094378 |
| wikiData | Q104170976 |