[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate
| Internal ID | 7091c860-b6a3-49a4-8c46-74f0ca3bb752 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C20H28O6/c1-5-11(2)17(22)25-10-13-6-7-14-12(3)18(23)26-16(14)19(4)15(21)8-9-20(13,19)24/h11,13-14,16,24H,3,5-10H2,1-2,4H3/t11-,13-,14+,16-,19+,20-/m1/s1 |
| InChI Key | IFWDORHLHOVISL-MLGOBMMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ef7939b0-8415-11ee-aa67-9b37534a71a4.jpg "2D Structure of [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.12% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.20% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.71% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.36% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.07% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.69% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.65% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.21% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.07% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.05% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.59% | 93.04% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.53% | 97.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.20% | 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.
| Parthenium hysterophorus |
| Parthenium integrifolium |
| PubChem | 162873338 |
| LOTUS | LTS0147914 |
| wikiData | Q105112428 |