[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
| Internal ID | d3de174d-f77f-46fe-a410-b783906a7332 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CCC(C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C)O |
| InChI | InChI=1S/C19H26O5/c1-9(2)18(22)24-17-13-10(3)8-23-16(13)15(21)14-12(20)7-6-11(4)19(14,17)5/h8-9,11-12,14,17,20H,6-7H2,1-5H3/t11-,12-,14-,17+,19+/m0/s1 |
| InChI Key | AXTBBOHGQOEWMH-ZXRHMVHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O5 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a2885980-8376-11ee-8c3b-255c022291f0.jpg "2D Structure of [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.89% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.59% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.53% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.21% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.10% | 97.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.39% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.22% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.43% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.86% | 92.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.73% | 91.07% |
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 chionophilus |
| Senecio umbellatus |
| PubChem | 21585574 |
| LOTUS | LTS0107279 |
| wikiData | Q104920767 |