[(3aR,5R,6Z,9E,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
| Internal ID | 92fb18c2-0c62-4d23-b770-dc02f71dabc0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,5R,6Z,9E,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1=CCC=C(CC2C(CC1O)C(=C)C(=O)O2)COC(=O)C |
| SMILES (Isomeric) | CC(C)CC(=O)OC/C/1=C/C/C=C(\C[C@H]2[C@H](C[C@H]1O)C(=C)C(=O)O2)/COC(=O)C |
| InChI | InChI=1S/C22H30O7/c1-13(2)8-21(25)28-12-17-7-5-6-16(11-27-15(4)23)9-20-18(10-19(17)24)14(3)22(26)29-20/h6-7,13,18-20,24H,3,5,8-12H2,1-2,4H3/b16-6+,17-7-/t18-,19-,20+/m1/s1 |
| InChI Key | OPVPNOGTBBMACR-PYTMWKHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(3aR,5R,6Z,9E,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/13ddb580-8502-11ee-ab81-0782d04e613c.jpg "2D Structure of [(3aR,5R,6Z,9E,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.83% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.38% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.66% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.11% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.22% | 96.95% |
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.
| Mikania thapsoides |
| PubChem | 11036925 |
| LOTUS | LTS0063394 |
| wikiData | Q105196583 |