[(4R,4aR,5R,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
| Internal ID | d2c5a3f3-bf88-404e-b8a9-d018899feeb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4R,4aR,5R,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CCC(C2(C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@]2([C@]1([C@H](C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C)O)O |
| InChI | InChI=1S/C19H26O6/c1-9(2)17(22)25-16-13-10(3)8-24-14(13)15(21)19(23)12(20)7-6-11(4)18(16,19)5/h8-9,11-12,16,20,23H,6-7H2,1-5H3/t11-,12+,16+,18-,19+/m1/s1 |
| InChI Key | PEWPCEZVXROTHG-GCFFFVSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(4R,4aR,5R,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fc1b78c0-8617-11ee-bce6-8323ef750a2b.jpg "2D Structure of [(4R,4aR,5R,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.77% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.17% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.33% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.94% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.41% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.27% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.15% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.32% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.76% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.34% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
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 virgaurea |
| PubChem | 162928383 |
| LOTUS | LTS0177947 |
| wikiData | Q105207457 |