(3R,6R)-3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
| Internal ID | b3951412-bbec-48e8-8b75-7067c0138b1d |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | (3R,6R)-3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)/t14-,15-/m1/s1 |
| InChI Key | KRLKPTMEUFJHKD-HUUCEWRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22N2O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3r6r-3-hydroxymethyl-6-4-3-methylbut-2-enoxyphenylmethylpiperazine-25-dione.jpg "2D Structure of (3R,6R)-3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.68% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.22% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.53% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.14% | 92.88% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.09% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.25% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.78% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
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.
| There are no matching plants. |
| PubChem | 162980394 |
| LOTUS | LTS0081428 |
| wikiData | Q105145108 |