(3R,4S,4aR,5S,8aR)-4-hydroxy-3,4a,5-trimethyl-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-2-one
| Internal ID | 66efa482-40c5-4cc1-b473-86a6c3bba2ed |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3R,4S,4aR,5S,8aR)-4-hydroxy-3,4a,5-trimethyl-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C2)OC(=O)C3C)O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C2)OC(=O)[C@@H]3C)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/h8-10,13,16H,4-7H2,1-3H3/t8-,9+,10+,13+,15+/m0/s1 |
| InChI Key | VMUFDWQSKQTRRF-MNUQXQRLSA-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 (3R,4S,4aR,5S,8aR)-4-hydroxy-3,4a,5-trimethyl-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r4s4ar5s8ar-4-hydroxy-34a5-trimethyl-3456788a9-octahydrobenzof1benzofuran-2-one.jpg "2D Structure of (3R,4S,4aR,5S,8aR)-4-hydroxy-3,4a,5-trimethyl-3,4,5,6,7,8,8a,9-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 | 92.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.97% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.68% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.32% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.31% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
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 kanaitzensis |
| Ligularia lamarum |
| PubChem | 101849881 |
| LOTUS | LTS0061180 |
| wikiData | Q105289295 |