(4aR,5S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,4-dione
| Internal ID | a40b23c3-6d07-40c9-889c-4211cea88d54 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aR,5S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,4-dione |
| SMILES (Canonical) | CC1CCCC2C1(C(=O)C3=C(C(=O)OC3(C2)OC)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1(C(=O)C3=C(C(=O)O[C@@]3(C2)OC)C)C |
| InChI | InChI=1S/C16H22O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11H,5-8H2,1-4H3/t9-,11+,15+,16+/m0/s1 |
| InChI Key | LUIIRJUFOIHUHC-CWAOCDLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ar5s8ar9ar-9a-methoxy-34a5-trimethyl-56788a9-hexahydrobenzof1benzofuran-24-dione.jpg "2D Structure of (4aR,5S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,4-dione")
| 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 | 94.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.29% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.26% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.24% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.23% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.21% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.13% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.92% | 82.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.35% | 92.50% |
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 fischeri |
| PubChem | 162847552 |
| LOTUS | LTS0059013 |
| wikiData | Q105157450 |