[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-3-methylbut-2-enoate
| Internal ID | 26cc1275-f34a-4048-b29a-3b4bcedec6af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-3-methylbut-2-enoate |
| SMILES (Canonical) | CC1=CCCC2(C(O2)C3C(C(C1O)OC(=O)C=C(C)CO)C(=C)C(=O)O3)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]([C@H]([C@H]1O)OC(=O)/C=C(\C)/CO)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C20H26O7/c1-10(9-21)8-13(22)25-16-14-12(3)19(24)26-17(14)18-20(4,27-18)7-5-6-11(2)15(16)23/h6,8,14-18,21,23H,3,5,7,9H2,1-2,4H3/b10-8+,11-6+/t14-,15+,16-,17+,18+,20-/m1/s1 |
| InChI Key | SWSYWSBUAYFIGX-QJNHJRHGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/233ce730-85e9-11ee-b96a-65ec369c8348.jpg "2D Structure of [(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-3-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 | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.97% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.63% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.49% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.15% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.86% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.50% | 97.28% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.34% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.33% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.29% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.41% | 93.03% |
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.
| Stizolophus coronopifolius |
| PubChem | 163185788 |
| LOTUS | LTS0223481 |
| wikiData | Q105262871 |