methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | 5d993084-4484-4292-ad19-36f2d19c3792 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)C(=O)OC)CO)OC(=O)C2=C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\CC/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)/CO)OC(=O)C2=C |
| InChI | InChI=1S/C22H28O9/c1-11(2)20(25)31-19-17-12(3)21(26)30-16(17)9-14(10-23)7-6-8-15(22(27)28-5)18(19)29-13(4)24/h8-9,11,16-19,23H,3,6-7,10H2,1-2,4-5H3/b14-9+,15-8+/t16-,17+,18+,19+/m1/s1 |
| InChI Key | LEXNOTHTGXEEKQ-GMIHIHJHSA-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) | 125.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-(hydroxymethyl)-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/fa972e30-8608-11ee-abf8-012ae20b9729.jpg "2D Structure of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-(hydroxymethyl)-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.06% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.38% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.34% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.79% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.53% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.92% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.74% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.02% | 98.03% |
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.
| Melampodium cinereum |
| PubChem | 162970586 |
| LOTUS | LTS0160382 |
| wikiData | Q105150860 |