(4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(2,5-dioxocyclopent-3-en-1-ylidene)methylamino]ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
| Internal ID | bc596fe9-fa03-4289-a638-2feb4e80e584 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(2,5-dioxocyclopent-3-en-1-ylidene)methylamino]ethyl]phenoxy]propyl]-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)CCNC=C4C(=O)C=CC4=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)CCNC=C4C(=O)C=CC4=O)Br)O)OC=C1Br)Br |
| InChI | InChI=1S/C27H25Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h3-4,9-10,12-13,25,32,37H,2,5-8,11H2,1H3,(H,33,38)/t25-,27-/m0/s1 |
| InChI Key | JGFXDUSJSHIVCW-BDYUSTAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H25Br4N3O8 |
| Molecular Weight | 839.10 g/mol |
| Exact Mass | 838.83342 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(2,5-dioxocyclopent-3-en-1-ylidene)methylamino]ethyl]phenoxy]propyl]-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/a1165210-84a8-11ee-b5ce-c5781b6a199f.jpg "2D Structure of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(2,5-dioxocyclopent-3-en-1-ylidene)methylamino]ethyl]phenoxy]propyl]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.87% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.09% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.81% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.72% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.32% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.64% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.19% | 89.34% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.88% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.64% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.48% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.74% | 90.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.39% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.67% | 97.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.12% | 95.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.82% | 93.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.75% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.50% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.15% | 96.90% |
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.
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| There are no matching plants. |
| PubChem | 76853468 |
| LOTUS | LTS0074431 |
| wikiData | Q105127323 |