11-Deoxyfistularin-3
| Internal ID | 9491c7a6-972c-44c5-8b43-8ae030f58b10 |
| 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]-1-hydroxyethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H30Br6N4O10/c1-47-24-16(34)8-30(26(43)21(24)36)10-18(40-50-30)28(45)38-4-3-5-49-23-14(32)6-13(7-15(23)33)20(42)12-39-29(46)19-11-31(51-41-19)9-17(35)25(48-2)22(37)27(31)44/h6-9,20,26-27,42-44H,3-5,10-12H2,1-2H3,(H,38,45)(H,39,46)/t20?,26-,27-,30+,31+/m0/s1 |
| InChI Key | KBSNOPQUQMZRHZ-BASZNTMCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H30Br6N4O10 |
| Molecular Weight | 1098.00 g/mol |
| Exact Mass | 1097.70007 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 2.80 |
| CHEMBL503291 |
| 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 | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.12% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 98.21% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.79% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.75% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.14% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.14% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.20% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.16% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.74% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.63% | 89.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.56% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.06% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.38% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.61% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.70% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.02% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.96% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.94% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.44% | 96.77% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.82% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.27% | 93.04% |
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 | 44575303 |
| LOTUS | LTS0073613 |
| wikiData | Q105138507 |