[(3aR,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate
| Internal ID | e1685264-fd46-4032-8c99-08b13a7d5cf0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | [(3aR,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate |
| SMILES (Canonical) | CC1CCC2C(C3(C1CCC3=O)COC(=O)C)OC(=O)C2=C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@H]([C@]3([C@H]1CCC3=O)COC(=O)C)OC(=O)C2=C |
| InChI | InChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3/t9-,12+,13-,15+,17-/m0/s1 |
| InChI Key | BDTUWJXMQGOJIJ-RLJOBGTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00ba7a00-83be-11ee-b717-c758f19521a7.jpg "2D Structure of [(3aR,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate")
| 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 | 98.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.61% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.53% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.35% | 90.17% |
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.
| Parthenium ligulatum |
| PubChem | 163092196 |
| LOTUS | LTS0274537 |
| wikiData | Q104924711 |