[(4S,4aS,5S,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 3146e70a-b2bb-4ca1-a5f1-7ba6898f73a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aS,5S,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=C(C(=O)C3(C1(C(CCC3O)C)C)O)OC=C2C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)[C@@]3([C@]1([C@H](CC[C@@H]3O)C)C)O)OC=C2C |
| InChI | InChI=1S/C20H26O6/c1-6-10(2)18(23)26-17-14-11(3)9-25-15(14)16(22)20(24)13(21)8-7-12(4)19(17,20)5/h6,9,12-13,17,21,24H,7-8H2,1-5H3/b10-6-/t12-,13-,17+,19-,20-/m0/s1 |
| InChI Key | OVZYDQPLJDOTDE-IFVLMOTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(4S,4aS,5S,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f0dee3f0-8582-11ee-847a-f7f6627e8721.jpg "2D Structure of [(4S,4aS,5S,8S,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate")
| 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 | 98.16% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.93% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.26% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.10% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.99% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.62% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.26% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.00% | 90.24% |
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 atroviolacea |
| PubChem | 21595083 |
| LOTUS | LTS0210167 |
| wikiData | Q105201777 |