[(3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] acetate
| Internal ID | bf986c1e-01d9-4c60-84ef-90605bf6bad8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2C1C(=C)CC3C(C2O)C(=C)C(=O)O3)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C)C[C@@H]3[C@H]([C@@H]2O)C(=C)C(=O)O3)(C)O |
| InChI | InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h10-15,19,21H,1-2,5-6H2,3-4H3/t10-,11+,12+,13-,14+,15+,17-/m1/s1 |
| InChI Key | IKJNAGNFSBACBO-CRXHAFLHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1ea86c30-8751-11ee-86f0-d5b4bb377952.jpg "2D Structure of [(3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.77% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.76% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.23% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.53% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.02% | 93.03% |
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.
| Arnica angustifolia |
| PubChem | 163192996 |
| LOTUS | LTS0081263 |
| wikiData | Q105114688 |