[(3aS,5aR,6S,9R,9aS,9bS)-6-acetyloxy-9-hydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
| Internal ID | 5170697c-2071-431e-8480-090b291acd97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aS,5aR,6S,9R,9aS,9bS)-6-acetyloxy-9-hydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CC[C@@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)OC(=O)C)O |
| InChI | InChI=1S/C19H26O7/c1-10-13-5-7-18(4)14(25-12(3)21)6-8-19(23,9-24-11(2)20)16(18)15(13)26-17(10)22/h13-16,23H,1,5-9H2,2-4H3/t13-,14-,15-,16+,18-,19-/m0/s1 |
| InChI Key | VUVRYVOGGAELIO-NPWKVKMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3aS,5aR,6S,9R,9aS,9bS)-6-acetyloxy-9-hydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7c015d40-853b-11ee-899c-3f05e1fe8e80.jpg "2D Structure of [(3aS,5aR,6S,9R,9aS,9bS)-6-acetyloxy-9-hydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.45% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.16% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.32% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.64% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.76% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.24% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.08% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 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.
| Mikania campanulata |
| PubChem | 16756557 |
| LOTUS | LTS0077642 |
| wikiData | Q105297477 |