[(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate
| Internal ID | a7474e16-a42f-4f4e-bffa-099b327e3f53 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-12-19(30-13(2)25)21(31-14(3)26)23(5)20-16(8-18(27)24(23)11-29-24)32-17(9-22(12,20)4)15-6-7-28-10-15/h6-7,10,12,16-17,19-21H,8-9,11H2,1-5H3/t12-,16+,17+,19-,20+,21+,22+,23+,24-/m1/s1 |
| InChI Key | PQQMXLRTXXSPHK-TZHGYNAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c8458b00-8608-11ee-b2ca-11e9f2dc7465.jpg "2D Structure of [(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-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 | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.83% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.00% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.82% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.71% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.47% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.55% | 85.14% |
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.
| Cornutia pyramidata |
| PubChem | 162822505 |
| LOTUS | LTS0082792 |
| wikiData | Q105213366 |