[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 752ddfaf-1869-45dc-bd4f-ce26a8d9be03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(CC(C3C1(C(CC3O)O)C)C)OC(=O)C2=C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@]1([C@@H](C[C@@H]3O)O)C)C)OC(=O)C2=C |
| InChI | InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10,12-17,21-22H,4,7-8H2,1-3,5H3/b9-6-/t10-,12+,13+,14-,15-,16-,17-,20-/m1/s1 |
| InChI Key | TVTQPSMVJQOVBL-ZRGFYORISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/03576050-85d5-11ee-b9f2-cdd42043272c.jpg "2D Structure of [(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.10% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.38% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.06% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.90% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.71% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.04% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.44% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.18% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.68% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.40% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.90% | 98.95% |
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 coahuilensis |
| Gaillardia pulchella |
| PubChem | 163004354 |
| LOTUS | LTS0072420 |
| wikiData | Q105265548 |