[1,12-Diacetyloxy-2-(acetyloxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylbut-2-enoate
| Internal ID | 080b46ea-1e53-47a9-93a7-f6770a0735a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [1,12-diacetyloxy-2-(acetyloxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)COC(=O)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)COC(=O)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C26H34O11/c1-8-13(2)23(30)35-20-10-25(7)21(33-16(5)28)11-26(37-25,36-17(6)29)18(12-32-15(4)27)9-19-22(20)14(3)24(31)34-19/h8,18-22H,3,9-12H2,1-2,4-7H3 |
| InChI Key | GJJKLEPITJHRSP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [1,12-Diacetyloxy-2-(acetyloxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4791d5a0-873c-11ee-94f7-5b6929ea745f.jpg "2D Structure of [1,12-Diacetyloxy-2-(acetyloxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylbut-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 | 97.32% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.04% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.46% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.74% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.78% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.11% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.95% | 95.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.84% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.35% | 95.56% |
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.
| Helianthus annuus |
| PubChem | 163042662 |
| LOTUS | LTS0081387 |
| wikiData | Q105009433 |