methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | da883f49-48a2-4de7-b8da-310b0ec0e67d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | CC(=O)OCC1=CC2C(CCC(=CCC1)C(=O)OC)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC(=O)OC/C/1=C\[C@@H]2[C@@H](CC/C(=C\CC1)/C(=O)OC)C(=C)C(=O)O2 |
| InChI | InChI=1S/C18H22O6/c1-11-15-8-7-14(18(21)22-3)6-4-5-13(10-23-12(2)19)9-16(15)24-17(11)20/h6,9,15-16H,1,4-5,7-8,10H2,2-3H3/b13-9-,14-6+/t15-,16+/m0/s1 |
| InChI Key | FELNAJVVBXSDQN-XZGLEPSUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d1401760-861c-11ee-907a-0f51b4a4c3bf.jpg "2D Structure of methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.61% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.47% | 94.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.97% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
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.
| Oyedaea verbesinoides |
| PubChem | 163075854 |
| LOTUS | LTS0134241 |
| wikiData | Q104994029 |