(3S,3aS,5aR,6R,9aS,9bS)-3,5a-dimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
| Internal ID | 012074b9-a8b0-4865-a35d-28491cd2fe2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3S,3aS,5aR,6R,9aS,9bS)-3,5a-dimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O8/c1-9-4-5-13(28-20-17(25)16(24)15(23)12(8-22)27-20)21(3)7-6-11-10(2)19(26)29-18(11)14(9)21/h10-18,20,22-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 |
| InChI Key | BEQMBEBSJOXAOZ-UWRNWCSGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,5aR,6R,9aS,9bS)-3,5a-dimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a6e57e0-862d-11ee-846c-51ac6327e752.jpg "2D Structure of (3S,3aS,5aR,6R,9aS,9bS)-3,5a-dimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.02% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.16% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.46% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.42% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.64% | 98.10% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.12% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.80% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
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.
| Sonchus arvensis |
| PubChem | 162965319 |
| LOTUS | LTS0078390 |
| wikiData | Q104933389 |