[(1R,2S,6R,7R,9R,12S,13S)-13-(acetyloxymethyl)-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 48b40723-8de2-43f0-b239-7116ca82f9ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,2S,6R,7R,9R,12S,13S)-13-(acetyloxymethyl)-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradecan-7-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(CCC(C(C(O2)C3C1C(=C)C(=O)O3)COC(=O)C)O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CC[C@@H]([C@@H]([C@@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)COC(=O)C)O)C |
| InChI | InChI=1S/C22H30O8/c1-6-11(2)20(25)28-16-9-22(5)8-7-15(24)14(10-27-13(4)23)18(30-22)19-17(16)12(3)21(26)29-19/h6,14-19,24H,3,7-10H2,1-2,4-5H3/b11-6-/t14-,15-,16+,17+,18+,19-,22+/m0/s1 |
| InChI Key | KQOHKPVVWDQKJE-BANLIZBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,6R,7R,9R,12S,13S)-13-(acetyloxymethyl)-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradecan-7-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8b4d0830-8557-11ee-be10-4b69782073b6.jpg "2D Structure of [(1R,2S,6R,7R,9R,12S,13S)-13-(acetyloxymethyl)-12-hydroxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradecan-7-yl] (Z)-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 | 98.81% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.89% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.49% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.66% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.23% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.03% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.15% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.85% | 98.95% |
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.
| Liatris gracilis |
| Prunus domestica |
| Zanthoxylum acanthopodium |
| Zanthoxylum integrifoliolum |
| PubChem | 163003044 |
| LOTUS | LTS0217891 |
| wikiData | Q104401744 |