(3aS,5aR,6R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
| Internal ID | 5b077669-9a34-4c98-8576-e79629626a3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aS,5aR,6R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC12CCC3C(C1C(=CCC2O)CO)OC(=O)C3=C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=CC[C@H]2O)CO)OC(=O)C3=C |
| InChI | InChI=1S/C15H20O4/c1-8-10-5-6-15(2)11(17)4-3-9(7-16)12(15)13(10)19-14(8)18/h3,10-13,16-17H,1,4-7H2,2H3/t10-,11+,12+,13-,15-/m0/s1 |
| InChI Key | WUDUHFPSNBSHMA-PFFFPCNUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (3aS,5aR,6R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/be280090-864b-11ee-9ad0-4d46265f6eae.jpg "2D Structure of (3aS,5aR,6R,9aS,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-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 | 95.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.83% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.68% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.51% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.66% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.37% | 97.79% |
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 |
| Sonchus arvensis subsp. uliginosus |
| PubChem | 102513027 |
| LOTUS | LTS0196887 |
| wikiData | Q105312989 |