[(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[[(1S)-3,3-dimethylcyclohexyl]methylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
| Internal ID | 7166a7aa-a6a3-4748-a840-cf9a6470fd82 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[[(1S)-3,3-dimethylcyclohexyl]methylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C3C(OC2OC1OC(=O)C)OC(=O)C3=CC4CCCC(C4)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2[C@H]\3[C@@H](O[C@H]2O[C@@H]1OC(=O)C)OC(=O)/C3=C\[C@H]4CCCC(C4)(C)C |
| InChI | InChI=1S/C21H28O8/c1-10(22)25-16-15-14-13(8-12-6-5-7-21(3,4)9-12)17(24)27-18(14)28-19(15)29-20(16)26-11(2)23/h8,12,14-16,18-20H,5-7,9H2,1-4H3/b13-8-/t12-,14+,15+,16+,18-,19+,20+/m1/s1 |
| InChI Key | GOSUIVNRFQNSRC-YTXYHGIOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[[(1S)-3,3-dimethylcyclohexyl]methylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d3b4dae0-87d2-11ee-a0e1-57c0a28ed1fe.jpg "2D Structure of [(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[[(1S)-3,3-dimethylcyclohexyl]methylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-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 | 97.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.42% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.74% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.45% | 83.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.94% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.42% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.35% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.09% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.44% | 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.
| There are no matching plants. |
| PubChem | 163187993 |
| LOTUS | LTS0063283 |
| wikiData | Q105014477 |