[(3aR,4S,6Z,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate
| Internal ID | d741e657-3e68-4910-bf7a-c5a3b98f5cf7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4S,6Z,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC1=C(CCC(=CC2C(C(C1)OC(=O)C(=CCOC(=O)C)CO)C(=C)C(=O)O2)CO)O |
| SMILES (Isomeric) | C/C/1=C(\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)/C(=C/COC(=O)C)/CO)C(=C)C(=O)O2)/CO)/O |
| InChI | InChI=1S/C22H28O9/c1-12-8-18(31-22(28)16(11-24)6-7-29-14(3)25)20-13(2)21(27)30-19(20)9-15(10-23)4-5-17(12)26/h6,9,18-20,23-24,26H,2,4-5,7-8,10-11H2,1,3H3/b15-9-,16-6+,17-12-/t18-,19+,20+/m0/s1 |
| InChI Key | WWSVFCWEYPZVKN-HYCVGLSSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6Z,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/03cdc350-8564-11ee-a6e8-8b68e0eedb8c.jpg "2D Structure of [(3aR,4S,6Z,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-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 | 96.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.38% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.23% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.91% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.44% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.23% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.90% | 100.00% |
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 spinosa |
| PubChem | 44566541 |
| LOTUS | LTS0106995 |
| wikiData | Q105314268 |