(4R,4aR,5S,8aR,9aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
| Internal ID | 9f43f783-7aef-42ee-8e66-91090b98af83 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4R,4aR,5S,8aR,9aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C(=O)OC3C2)C)O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@H](C3=C(C(=O)O[C@H]3C2)C)O)C |
| InChI | InChI=1S/C15H22O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10+,11-,13-,15+/m0/s1 |
| InChI Key | YDCNBSJHGGIZNP-NOWRLKFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (4R,4aR,5S,8aR,9aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2f9fef30-863a-11ee-b122-91ad6041b74b.jpg "2D Structure of (4R,4aR,5S,8aR,9aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.31% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.33% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.09% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.07% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.19% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.10% | 98.95% |
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.
| Ligularia muliensis |
| Ligularia virgaurea |
| PubChem | 102384814 |
| LOTUS | LTS0023893 |
| wikiData | Q105346645 |