N,N'-[1,3-Propanediyl[oxy[1,3-dibromo-2,5-phenylene(ethylene)]]]bis[(1S)-2beta-hydroxy-3,5-dibromo-4-methoxyspiro[benzene-1(2H),5'(4'H)-isoxazole]-3'-carboxamide]
| Internal ID | 4f295fb7-0c9f-4d4b-b246-c303ec6d8e7f |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | COC1=C(C(C2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCNC(=O)C4=NOC5(C4)C=C(C(=C(C5O)Br)OC)Br)Br)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCNC(=O)C4=NO[C@@]5(C4)C=C(C(=C([C@@H]5O)Br)OC)Br)Br)C=C1Br)O)Br |
| InChI | InChI=1S/C31H30Br6N4O9/c1-46-24-17(34)10-30(26(42)21(24)36)12-19(40-49-30)28(44)38-5-3-7-48-23-15(32)8-14(9-16(23)33)4-6-39-29(45)20-13-31(50-41-20)11-18(35)25(47-2)22(37)27(31)43/h8-11,26-27,42-43H,3-7,12-13H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,30+,31+/m0/s1 |
| InChI Key | SYYVXQOWLOEXDU-TUXGATLDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H30Br6N4O9 |
| Molecular Weight | 1082.00 g/mol |
| Exact Mass | 1081.70516 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 3.90 |
| N,N'-[1,3-Propanediyl[oxy[1,3-dibromo-2,5-phenylene(ethylene)]]]bis[(1S)-2beta-hydroxy-3,5-dibromo-4-methoxyspiro[benzene-1(2H),5'(4'H)-isoxazole]-3'-carboxamide] |
![2D Structure of N,N'-[1,3-Propanediyl[oxy[1,3-dibromo-2,5-phenylene(ethylene)]]]bis[(1S)-2beta-hydroxy-3,5-dibromo-4-methoxyspiro[benzene-1(2H),5'(4'H)-isoxazole]-3'-carboxamide]](https://plantaedb.com/storage/docs/compounds/2023/07/e0bdbaa0-22d4-11ee-b342-e11feb35689e.jpg "2D Structure of N,N'-[1,3-Propanediyl[oxy[1,3-dibromo-2,5-phenylene(ethylene)]]]bis[(1S)-2beta-hydroxy-3,5-dibromo-4-methoxyspiro[benzene-1(2H),5'(4'H)-isoxazole]-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 | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.47% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.20% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.57% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.21% | 90.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.42% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.31% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.90% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.24% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 84.80% | 89.76% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.11% | 89.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.58% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.57% | 96.90% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.00% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.37% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.33% | 94.00% |
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.
| Brassica rapa |
| Lepidium draba |
| Sonchus micranthus |
| PubChem | 44587506 |
| NPASS | NPC202866 |
| ChEMBL | CHEMBL509471 |
| LOTUS | LTS0072985 |
| wikiData | Q105263879 |