(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 616a0af4-6b99-4d81-80f2-cc6fa743a171 |
| 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,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,9a,9b-octahydrobenzo[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/h4,10-18,20,22-25H,5-8H2,1-3H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 |
| InChI Key | CKTWBNGZIUMKLP-UWRNWCSGSA-N |
| Popularity | 3 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 | 0.50 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/daec1cf0-844d-11ee-afca-9f18f4a07d8a.jpg "2D Structure of (3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,9a,9b-octahydrobenzo[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 | 96.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.11% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.11% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.73% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.44% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.34% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.56% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.81% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.11% | 96.00% |
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 | 122192023 |
| LOTUS | LTS0072633 |
| wikiData | Q104962788 |