[(3R,3aR,4R,6S,6aR,9aR,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
| Internal ID | fec61d50-9cdc-448f-b267-05185e643643 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3R,3aR,4R,6S,6aR,9aR,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2C(C3C1C(C(=O)O3)C)C(=CC2=O)C)C=O |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](C(=O)O3)C)C(=CC2=O)C)C=O |
| InChI | InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,8,11-12,14-18H,7H2,1-4H3/b9-5+/t11-,12-,14-,15+,16-,17-,18-/m1/s1 |
| InChI Key | VLYGZNZMBINDJK-MQLYCVJHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,4R,6S,6aR,9aR,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/521669e0-2545-11ee-bbcf-852be12a53eb.jpg "2D Structure of [(3R,3aR,4R,6S,6aR,9aR,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.17% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.42% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.99% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.94% | 93.04% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.04% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.87% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.20% | 100.00% |
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.
| Eupatorium perfoliatum |
| Hunteria zeylanica |
| Pseudognaphalium affine |
| Vernonia pachyclada |
| PubChem | 101794217 |
| NPASS | NPC117069 |
| LOTUS | LTS0064843 |
| wikiData | Q105288828 |