(4S,5S)-N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
| Internal ID | 8f45d5c5-9869-4cf4-9cd1-7b0bb27e1b21 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | (4S,5S)-N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | COC1=C(CC2(C(C(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)C(CN)O)Br)O)OC=C1Br)Br |
| SMILES (Isomeric) | COC1=C(C[C@]2([C@H](C(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)C(CN)O)Br)O)OC=C1Br)Br |
| InChI | InChI=1S/C21H23Br4N3O7/c1-32-17-13(24)7-21(34-9-14(17)25)19(30)16(28-35-21)20(31)27-3-2-4-33-18-11(22)5-10(6-12(18)23)15(29)8-26/h5-6,9,15,19,29-30H,2-4,7-8,26H2,1H3,(H,27,31)/t15?,19-,21-/m0/s1 |
| InChI Key | REZAYKBREJXSAG-XHRKEWCOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H23Br4N3O7 |
| Molecular Weight | 749.00 g/mol |
| Exact Mass | 748.82285 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (4S,5S)-N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/ec322670-871e-11ee-8123-01dc974526f4.jpg "2D Structure of (4S,5S)-N-[3-[4-(2-amino-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide")
| 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 | 99.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.93% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.70% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.04% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.49% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.18% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.73% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.81% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.81% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.87% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.24% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.45% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.30% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.24% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.09% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.72% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.33% | 89.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.92% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.80% | 96.77% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.70% | 90.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.39% | 93.81% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.99% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.76% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.65% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.62% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.48% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.92% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.15% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.08% | 90.00% |
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 | 10259505 |
| LOTUS | LTS0078513 |
| wikiData | Q104251800 |