methyl (3aR,4R,5R,6E,10Z,11aR)-10-(hydroxymethyl)-5-[(2S)-2-methylbutanoyl]oxy-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | e587ee0f-c10c-4cbb-b8bf-e40c939a6d72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (3aR,4R,5R,6E,10Z,11aR)-10-(hydroxymethyl)-5-[(2S)-2-methylbutanoyl]oxy-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O9/c1-7-14(4)23(28)33-20-17(25(30)31-6)10-8-9-16(12-26)11-18-19(15(5)24(29)32-18)21(20)34-22(27)13(2)3/h10-11,13-14,18-21,26H,5,7-9,12H2,1-4,6H3/b16-11-,17-10+/t14-,18+,19+,20+,21+/m0/s1 |
| InChI Key | ZAWIKRVIJVSVPK-NAWQFRNSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O9 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of methyl (3aR,4R,5R,6E,10Z,11aR)-10-(hydroxymethyl)-5-[(2S)-2-methylbutanoyl]oxy-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/736396d0-85f2-11ee-bfbb-4777dd0fedc7.jpg "2D Structure of methyl (3aR,4R,5R,6E,10Z,11aR)-10-(hydroxymethyl)-5-[(2S)-2-methylbutanoyl]oxy-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.79% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.61% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.51% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.68% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.53% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.03% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.60% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.61% | 94.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.10% | 95.83% |
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.
| Melampodium longicorne |
| PubChem | 162859369 |
| LOTUS | LTS0225217 |
| wikiData | Q105370253 |