(8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate
| Internal ID | 3a4ddcbb-6041-4422-a887-a0e49320c5c4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | [(8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaen-4-yl] hydrogen sulfate |
| SMILES (Canonical) | C1CCNC(=O)C=CC2=CC(=C(C=C2)OS(=O)(=O)O)OC3=CC=C(C=C3)C=CC(=O)NCCCNC1 |
| SMILES (Isomeric) | C1CCNC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC3=CC=C(C=C3)/C=C/C(=O)NCCCNC1 |
| InChI | InChI=1S/C25H29N3O7S/c29-24-12-7-19-4-9-21(10-5-19)34-23-18-20(6-11-22(23)35-36(31,32)33)8-13-25(30)27-16-2-1-14-26-15-3-17-28-24/h4-13,18,26H,1-3,14-17H2,(H,27,30)(H,28,29)(H,31,32,33)/b12-7+,13-8+ |
| InChI Key | HVFBFUUUEIXKJL-INOXDZRUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H29N3O7S |
| Molecular Weight | 515.60 g/mol |
| Exact Mass | 515.17262145 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.20 |
| CHEBI:132716 |
| didehydro-di(coumaroyl) spermidine sulfate |
| cyclic didehydro-di(coumaroyl)spermidine sulfate |
| (8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate |
![2D Structure of (8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/d938f630-860f-11ee-aab0-7d9b456eea8f.jpg "2D Structure of (8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.1(3,7)]nonacosa-1(26),3(29),4,6,8,22,24,27-octaen-4-yl hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.79% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.02% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.33% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.97% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.26% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
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.
| Arabidopsis thaliana |
| PubChem | 124202369 |
| LOTUS | LTS0188809 |
| wikiData | Q105110550 |