[(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 3-methylbutanoate
| Internal ID | 8d70de15-c81b-4328-807d-e6598bd0ef7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(CC=C2C1(C(C3=C(C2)OC=C3C)OC(=O)CC(C)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@H](CC=C2[C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)CC(C)C)C)O |
| InChI | InChI=1S/C20H28O4/c1-11(2)8-17(22)24-19-18-12(3)10-23-16(18)9-14-6-7-15(21)13(4)20(14,19)5/h6,10-11,13,15,19,21H,7-9H2,1-5H3/t13-,15-,19+,20+/m0/s1 |
| InChI Key | BXZWIUVNHZFQCC-DZXDFRQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/863d8380-8646-11ee-af4a-4763066d2abe.jpg "2D Structure of [(4S,4aR,5R,6S)-6-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.26% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.33% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.62% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.23% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.51% | 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.
| Senecio subumbellatus |
| PubChem | 15694270 |
| LOTUS | LTS0142690 |
| wikiData | Q104949033 |