[(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (2R)-2-methylbutanoate
| Internal ID | 6ae0d663-e6c6-4269-b0fc-cc9f7588aaf0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2C1(C(C3C(CC2C)OC(=O)C3=C)O)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]([C@@H]2[C@@]1([C@H]([C@H]3[C@@H](C[C@H]2C)OC(=O)C3=C)O)C)O |
| InChI | InChI=1S/C20H30O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h9-10,12-17,21-22H,4,6-8H2,1-3,5H3/t9-,10-,12+,13-,14-,15-,16-,17+,20-/m1/s1 |
| InChI Key | ZYRGDDGUVWVJPL-XMXYOEEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a8f80800-8341-11ee-b54e-99c5ef58d082.jpg "2D Structure of [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] (2R)-2-methylbutanoate")
| 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 | 97.90% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.49% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.92% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.94% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.62% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.29% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.33% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.32% | 97.14% |
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 pulchella |
| PubChem | 162997483 |
| LOTUS | LTS0189511 |
| wikiData | Q105386360 |