(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) acetate
| Internal ID | e5dc743b-0698-4be4-8e5f-e9eceac8ca74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) acetate |
| SMILES (Canonical) | CC1=CCC(C2(C1C3C(C(C2)OC(=O)C)C(=C)C(=O)O3)C)O |
| SMILES (Isomeric) | CC1=CCC(C2(C1C3C(C(C2)OC(=O)C)C(=C)C(=O)O3)C)O |
| InChI | InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h5,11-15,19H,2,6-7H2,1,3-4H3 |
| InChI Key | AKSKHQQIZQNYLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f8fcd750-8563-11ee-8f14-f5452179e325.jpg "2D Structure of (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.55% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.32% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.06% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.26% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.01% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.83% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.84% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.09% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.05% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
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.
| Artemisia ludoviciana |
| Artemisia ludoviciana subsp. mexicana |
| Mikania guaco |
| PubChem | 12311442 |
| LOTUS | LTS0052504 |
| wikiData | Q104913832 |