3-((1,3-Benzodioxol-5-yl)methyl)-6-isobutyl-2,5-diketopiperazine
| Internal ID | 1f2fab4b-fed0-424e-a3bc-738315977793 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (3R,6R)-3-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC3=C(C=C2)OCO3 |
| SMILES (Isomeric) | CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1)CC2=CC3=C(C=C2)OCO3 |
| InChI | InChI=1S/C16H20N2O4/c1-9(2)5-11-15(19)18-12(16(20)17-11)6-10-3-4-13-14(7-10)22-8-21-13/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,17,20)(H,18,19)/t11-,12-/m1/s1 |
| InChI Key | MQZBOPQIPCOUQH-VXGBXAGGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20N2O4 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 2.20 |
| (3R,6R)-3-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione |
| RefChem:91960 |
| CHEMBL5555601 |
| CHEBI:204090 |
| 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 | 98.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.31% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.49% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.63% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.86% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.66% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.38% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.74% | 92.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.42% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.28% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.26% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.67% | 89.67% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.34% | 85.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.28% | 96.61% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.27% | 80.96% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.07% | 99.09% |
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 | 139585103 |
| LOTUS | LTS0054781 |
| wikiData | Q77383670 |