[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
| Internal ID | 0278b9af-f167-43dc-834e-6e665196fd35 |
| 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 (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | C/C=C(/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/C20H26O6/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/h5,13-14,16,24H,3,6-10H2,1-2,4H3/b11-5-/t13-,14+,16-,19+,20-/m1/s1 |
| InChI Key | NUZCELOKUVBKSF-LWFURBRKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.80 |
| Hispitolide E |
| CHEMBL225545 |
| [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate |
| 2-Butenoic acid, 2-methyl-, [(3aS,6R,6aR,9aS,9bR)-dodecahydro-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxoazuleno[4,5-b]furan-6-yl]methyl ester, (2Z)- |
![2D Structure of [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/17b7ef90-8541-11ee-8422-1903c6d29ef9.jpg "2D Structure of [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (Z)-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 | 97.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.30% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.28% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.62% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.37% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.82% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.36% | 93.03% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.24% | 97.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.16% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.59% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.09% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.33% | 91.24% |
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 integrifolium |
| PubChem | 16215287 |
| LOTUS | LTS0131359 |
| wikiData | Q105186108 |