(3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
| Internal ID | aed97ba6-31f4-4692-a99e-ea9ca70581a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,9-18,20,23-26H,3-6,8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 |
| InChI Key | HJSYMSKGABCBPS-UYJJNELGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O9 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/45f00bf0-84c3-11ee-a1d9-419ea0ed3274.jpg "2D Structure of (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde")
| 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 | 97.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.68% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.43% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.65% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.73% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.14% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.91% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.66% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.30% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.28% | 86.92% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.07% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.29% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.21% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.48% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.47% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.36% | 96.77% |
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 asper |
| PubChem | 162872949 |
| LOTUS | LTS0046295 |
| wikiData | Q105029428 |