[(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-12-[(E)-3-oxoprop-1-enyl]-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate
| Internal ID | 8d738440-cfe2-452a-8f57-2df7a7229053 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-12-[(E)-3-oxoprop-1-enyl]-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-12-9-16-13(2)11-26-22(5,7-6-8-23)21-18(16)19(20(12)27-15(4)25)17(28-21)10-14(3)24/h6-8,12-13,16-21H,9-11H2,1-5H3/b7-6+/t12-,13+,16+,17+,18+,19+,20-,21+,22+/m1/s1 |
| InChI Key | IZBLVPXRSYOQND-ZBTOHSIBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-12-[(E)-3-oxoprop-1-enyl]-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4daa83d0-8561-11ee-81c0-9579408c74a2.jpg "2D Structure of [(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-12-[(E)-3-oxoprop-1-enyl]-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.64% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.71% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.95% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.54% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.97% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.41% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.80% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.30% | 92.50% |
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 | 10318357 |
| LOTUS | LTS0095867 |
| wikiData | Q105123103 |