[(3aS,5aR,6R,9bS)-6-acetyloxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-9-yl]methyl acetate
| Internal ID | e459d7a7-37cc-46d0-863c-ad20f86ea97d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aS,5aR,6R,9bS)-6-acetyloxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=C2C3C(CCC2(C(CC1)OC(=O)C)C)C(=C)C(=O)O3 |
| SMILES (Isomeric) | CC(=O)OCC1=C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1)OC(=O)C)C)C(=C)C(=O)O3 |
| InChI | InChI=1S/C19H24O6/c1-10-14-7-8-19(4)15(24-12(3)21)6-5-13(9-23-11(2)20)16(19)17(14)25-18(10)22/h14-15,17H,1,5-9H2,2-4H3/t14-,15+,17-,19-/m0/s1 |
| InChI Key | LLUIAKNHFIRVHK-HIRMHNASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3aS,5aR,6R,9bS)-6-acetyloxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f8c3c520-8583-11ee-a83b-7b84a2b50843.jpg "2D Structure of [(3aS,5aR,6R,9bS)-6-acetyloxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.05% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.42% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.86% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.98% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.15% | 98.95% |
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 campanulata |
| PubChem | 16756785 |
| LOTUS | LTS0192995 |
| wikiData | Q105153736 |