[(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
| Internal ID | aa668acd-54ed-4040-8d2f-d5ac0208b182 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC(C2C1C3C(C(C(C2(C)O)OC(=O)C(C)C)O)C(=C)C(=O)O3)OC(=O)C |
| SMILES (Isomeric) | CC1=C[C@H]([C@H]2[C@@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C(C)C)O)C(=C)C(=O)O3)OC(=O)C |
| InChI | InChI=1S/C21H28O8/c1-8(2)19(24)29-18-16(23)14-10(4)20(25)28-17(14)13-9(3)7-12(27-11(5)22)15(13)21(18,6)26/h7-8,12-18,23,26H,4H2,1-3,5-6H3/t12-,13-,14-,15+,16-,17-,18-,21+/m1/s1 |
| InChI Key | SNDQMVKMRFXZNM-CNZCLQOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f785ab00-8589-11ee-82ed-53b18a2aa8fb.jpg "2D Structure of [(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.12% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.58% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.97% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.78% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.13% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
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.
| Anthemis cretica |
| Momordica charantia |
| PubChem | 163071379 |
| LOTUS | LTS0084150 |
| wikiData | Q104986308 |