[(3aS,5aR,6S,9S,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-yl]methyl acetate
| Internal ID | 40d19a8f-7b5c-431b-a53a-2b56e94fe257 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aS,5aR,6S,9S,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@H]1CC[C@@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O |
| InChI | InChI=1S/C17H24O5/c1-9-12-6-7-17(3)13(19)5-4-11(8-21-10(2)18)14(17)15(12)22-16(9)20/h11-15,19H,1,4-8H2,2-3H3/t11-,12+,13+,14-,15+,17+/m1/s1 |
| InChI Key | GCMYONDHBWGKIB-DOAAZLQMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(3aS,5aR,6S,9S,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6e7e1d10-862a-11ee-9272-d3cd3fd9540c.jpg "2D Structure of [(3aS,5aR,6S,9S,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.27% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.42% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.71% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.08% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.12% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.41% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.33% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.78% | 92.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.50% | 97.21% |
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 campanulata |
| PubChem | 16756671 |
| LOTUS | LTS0061353 |
| wikiData | Q105006358 |