[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
| Internal ID | fca0f8c0-6051-477b-b2ad-ed43d94b83b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CCO)C(=O)OC1CC(=C)C2CC(C3(C2C4C1C(=C)C(=O)O4)CO3)O |
| SMILES (Isomeric) | C/C(=C\CO)/C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O |
| InChI | InChI=1S/C20H24O7/c1-9(4-5-21)18(23)26-13-6-10(2)12-7-14(22)20(8-25-20)16(12)17-15(13)11(3)19(24)27-17/h4,12-17,21-22H,2-3,5-8H2,1H3/b9-4+/t12-,13-,14-,15+,16-,17-,20+/m0/s1 |
| InChI Key | LWDKIUHKLIZGEF-LRJNHNEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f68ce4c0-856d-11ee-a915-a1233fbc76b0.jpg "2D Structure of [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (E)-4-hydroxy-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 | 97.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.89% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.93% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.78% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.54% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.75% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.79% | 96.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.18% | 96.37% |
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.
| Centaurea scoparia |
| Centaurea uniflora |
| PubChem | 101705414 |
| LOTUS | LTS0072751 |
| wikiData | Q105158224 |