[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 8c6d8275-3767-44c2-a79a-874ada831ee7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C1C(C(C3C(C2OC(=O)C)C(=C)C(=O)O3)O)C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@@H]([C@H]([C@H]3[C@H]([C@H]2OC(=O)C)C(=C)C(=O)O3)O)C)C)O |
| InChI | InChI=1S/C22H30O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h7,11,13-19,24-25H,3,8H2,1-2,4-6H3/b9-7-/t11-,13-,14+,15+,16+,17+,18+,19+,22+/m0/s1 |
| InChI Key | JGSQTFQFOCGEHF-GKSZCFFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/02b0f650-856e-11ee-89e7-87c6c168426e.jpg "2D Structure of [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-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 | 98.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.30% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.47% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.15% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.39% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.26% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.96% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.78% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.51% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.89% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.03% | 91.24% |
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.
| Gaillardia aristata |
| Gaillardia pulchella |
| Helenium donianum |
| PubChem | 14733787 |
| LOTUS | LTS0093390 |
| wikiData | Q105127683 |