(8-acetyloxy-4,9-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) 2-methylpropanoate
| Internal ID | 254bf7c5-c2c4-4095-9319-f6b20195c15c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (8-acetyloxy-4,9-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) 2-methylpropanoate |
| SMILES (Canonical) | CC1C2C(CC(C2(C(C3C(C1O)OC(=O)C3=C)O)C)OC(=O)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1C2C(CC(C2(C(C3C(C1O)OC(=O)C3=C)O)C)OC(=O)C)OC(=O)C(C)C |
| InChI | InChI=1S/C21H30O8/c1-8(2)19(25)28-12-7-13(27-11(5)22)21(6)15(12)10(4)16(23)17-14(18(21)24)9(3)20(26)29-17/h8,10,12-18,23-24H,3,7H2,1-2,4-6H3 |
| InChI Key | WCNVDQPMAWLKJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (8-acetyloxy-4,9-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) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/952cc890-85c4-11ee-8c85-13b0ebc816f5.jpg "2D Structure of (8-acetyloxy-4,9-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) 2-methylpropanoate")
| 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 | 98.03% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.04% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.26% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.34% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.95% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.73% | 96.77% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.44% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.14% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.09% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.36% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 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 | 162950899 |
| LOTUS | LTS0054408 |
| wikiData | Q105301909 |