ethyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate
| Internal ID | f5996fe1-7981-4d1f-942e-e0931e5e4462 |
| Taxonomy | Organoheterocyclic compounds > Azolines > Isoxazolines |
| IUPAC Name | ethyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23Br2N3O6/c1-3-27-16(25)21-7-5-4-6-20-15(24)11-9-17(28-22-11)8-10(18)13(26-2)12(19)14(17)23/h8,14,23H,3-7,9H2,1-2H3,(H,20,24)(H,21,25) |
| InChI Key | OSCSKJPZRSOZDO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H23Br2N3O6 |
| Molecular Weight | 525.20 g/mol |
| Exact Mass | 524.99331 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of ethyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/4fad5080-8552-11ee-8c0e-a939a7aa5681.jpg "2D Structure of ethyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.10% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.17% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.17% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.80% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.29% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 85.22% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 84.40% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.39% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.33% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.25% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.07% | 91.07% |
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.
| Sonchus micranthus |
| PubChem | 162877519 |
| LOTUS | LTS0179826 |
| wikiData | Q105198790 |