N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide
| Internal ID | 2164f08d-016d-4121-993b-22c351640182 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| SMILES (Canonical) | CCCCCCCCCC=CC(=O)NC1CC2(C3C(O3)C(C(C1O)C2=O)OC)O |
| SMILES (Isomeric) | CCCCCCCCCC=CC(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)[C@H]([C@H]([C@H]1O)C2=O)OC)O |
| InChI | InChI=1S/C22H35NO6/c1-3-4-5-6-7-8-9-10-11-12-15(24)23-14-13-22(27)20(26)16(17(14)25)18(28-2)19-21(22)29-19/h11-12,14,16-19,21,25,27H,3-10,13H2,1-2H3,(H,23,24)/t14-,16-,17-,18-,19-,21-,22+/m0/s1 |
| InChI Key | SGVOKQVCWJVGRH-UABMARDYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H35NO6 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/0f8aa500-85a6-11ee-ba33-69de186951aa.jpg "2D Structure of N-[(1S,2S,4S,5S,6S,7R,8S)-1,7-dihydroxy-5-methoxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide")
| 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 | 97.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.69% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.55% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.72% | 98.03% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 89.74% | 88.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.11% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.85% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.75% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.88% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.92% | 97.28% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.87% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.71% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.48% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.06% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.37% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.99% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.16% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.10% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.10% | 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.
| Micromeles japonica |
| PubChem | 162872773 |
| LOTUS | LTS0074055 |
| wikiData | Q105252666 |