[(1R,3R,7R,11S,13S)-13-methyl-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadec-9-en-11-yl] acetate
| Internal ID | 7e9d6745-9dc0-4ce0-a516-a233e30c6592 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,3R,7R,11S,13S)-13-methyl-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadec-9-en-11-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(OCC3(C1=CCC4C(C3)OC(=O)C4=C)O2)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@]2(OC[C@@]3(C1=CC[C@H]4[C@@H](C3)OC(=O)C4=C)O2)C |
| InChI | InChI=1S/C17H20O6/c1-9-11-4-5-12-14(21-10(2)18)6-16(3)20-8-17(12,23-16)7-13(11)22-15(9)19/h5,11,13-14H,1,4,6-8H2,2-3H3/t11-,13-,14+,16+,17+/m1/s1 |
| InChI Key | CBLSAVBVGZGATC-IMNPFHOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,7R,11S,13S)-13-methyl-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadec-9-en-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/821bba80-86c2-11ee-8a64-4bce7bfc2d95.jpg "2D Structure of [(1R,3R,7R,11S,13S)-13-methyl-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadec-9-en-11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.24% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.07% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.94% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.51% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.17% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.32% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.84% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.20% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.21% | 95.71% |
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.
| Geigeria aspera |
| PubChem | 163067581 |
| LOTUS | LTS0208688 |
| wikiData | Q104952495 |