(3R,4S,6Z,9Z)-4,21-dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one
| Internal ID | 4e9c04a0-6bb0-4266-8e29-8bd9b070e8f0 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (3R,4S,6Z,9Z)-4,21-dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26Br2O3/c1-2-20-18(23)15-13-11-9-7-5-3-4-6-8-10-12-14-17-16-19(25)21(24)22(26-17)27-20/h5,7,11,13,16,18,20H,2-3,8-10,12,14-15H2,1H3/b7-5-,13-11-/t18-,20+/m0/s1 |
| InChI Key | UGBPUPWKCCXBOM-NIYQYBHXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H26Br2O3 |
| Molecular Weight | 498.20 g/mol |
| Exact Mass | 498.02282 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (3R,4S,6Z,9Z)-4,21-dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r4s6z9z-421-dibromo-3-ethyl-222-dioxabicyclo1631docosa-1216918-tetraen-12-yn-20-one.jpg "2D Structure of (3R,4S,6Z,9Z)-4,21-dibromo-3-ethyl-2,22-dioxabicyclo[16.3.1]docosa-1(21),6,9,18-tetraen-12-yn-20-one")
| 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 | 95.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.85% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.76% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.44% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.08% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.96% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.25% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.18% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.03% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
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 | 163195430 |
| LOTUS | LTS0193441 |
| wikiData | Q105272249 |