[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10-hydroxy-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
| Internal ID | 9cc4e6f5-d94e-4d58-9794-e7e704dc45e4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10-hydroxy-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC(=C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)COC(=O)C)C)OC)(C)O |
| SMILES (Isomeric) | CC(=C)C(=O)O[C@H]1C[C@@]([C@@]2(CC[C@@](O2)(/C=C/3\C1=C(C(=O)O3)COC(=O)C)C)OC)(C)O |
| InChI | InChI=1S/C22H28O9/c1-12(2)18(24)29-16-10-21(5,26)22(27-6)8-7-20(4,31-22)9-15-17(16)14(19(25)30-15)11-28-13(3)23/h9,16,26H,1,7-8,10-11H2,2-6H3/b15-9+/t16-,20+,21+,22-/m0/s1 |
| InChI Key | SESPXEQOXXWBNW-WPDSSJFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10-hydroxy-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/722a2f10-85ce-11ee-993d-b3a5d5a72890.jpg "2D Structure of [(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-10-hydroxy-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate")
| 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 | 97.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.27% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.21% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.23% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.80% | 97.14% |
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.
| Vernonanthura squamulosa |
| PubChem | 15381648 |
| LOTUS | LTS0218134 |
| wikiData | Q105251480 |