[(3aS,6aR,7R,8R,9R,9aR,9bR)-7,8-diacetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl acetate
| Internal ID | cb8bf59b-7892-4a13-97fb-261ba72a55ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,6aR,7R,8R,9R,9aR,9bR)-7,8-diacetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C2C(C(C1OC(=O)C)OC(=O)C)C(=C)CCC3C2OC(=O)C3=C |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@H]2[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)CC[C@@H]3[C@@H]2OC(=O)C3=C |
| InChI | InChI=1S/C21H26O8/c1-9-6-7-14-10(2)21(25)29-18(14)17-15(8-26-11(3)22)19(27-12(4)23)20(16(9)17)28-13(5)24/h14-20H,1-2,6-8H2,3-5H3/t14-,15-,16-,17-,18-,19+,20+/m0/s1 |
| InChI Key | UODLJGOMPZCURJ-ZYRLFZHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3aS,6aR,7R,8R,9R,9aR,9bR)-7,8-diacetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6f82a850-871a-11ee-a08f-db765bb88257.jpg "2D Structure of [(3aS,6aR,7R,8R,9R,9aR,9bR)-7,8-diacetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 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 | 93.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.19% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.07% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.95% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.95% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
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.
| Echinops spinosissimus subsp. neumayeri |
| PubChem | 12151103 |
| LOTUS | LTS0090579 |
| wikiData | Q105276277 |