5a-Methyl-3,9-dimethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
| Internal ID | eec3fb07-cb13-4fb2-993a-e665c91ec198 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 5a-methyl-3,9-dimethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC12CCC3C(C1C(=C)CCC2OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C3=C |
| SMILES (Isomeric) | CC12CCC3C(C1C(=C)CCC2OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C3=C |
| InChI | InChI=1S/C21H30O8/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/h11-18,20,22-25H,1-2,4-8H2,3H3 |
| InChI Key | QSICJOYMTYAQST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 5a-Methyl-3,9-dimethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5eee1d90-8599-11ee-b785-b7d0e58715c8.jpg "2D Structure of 5a-Methyl-3,9-dimethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,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 | 97.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.65% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.35% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.07% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.97% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.09% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.94% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.86% | 92.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.58% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.12% | 94.00% |
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 oleraceus |
| PubChem | 13855750 |
| LOTUS | LTS0221319 |
| wikiData | Q105227016 |