[(3aS,4S,5S,6E,10R,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
| Internal ID | 2878b4fa-9110-4c3c-a504-63937515d238 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4S,5S,6E,10R,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC(=C)C(=O)OC1C2C(C(C3(CCC=C(C1OC(=O)C)C=O)CO3)O)OC(=O)C2=C |
| SMILES (Isomeric) | CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H]([C@H]([C@@]3(CC/C=C(\[C@@H]1OC(=O)C)/C=O)CO3)O)OC(=O)C2=C |
| InChI | InChI=1S/C21H24O9/c1-10(2)19(25)29-16-14-11(3)20(26)30-17(14)18(24)21(9-27-21)7-5-6-13(8-22)15(16)28-12(4)23/h6,8,14-18,24H,1,3,5,7,9H2,2,4H3/b13-6-/t14-,15+,16+,17+,18-,21-/m1/s1 |
| InChI Key | HNYQTNZEHNKADL-HTDMLTELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.60 |
| C21H24O9 |
![2D Structure of [(3aS,4S,5S,6E,10R,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b08906a0-83ce-11ee-a9eb-b1d211434129.jpg "2D Structure of [(3aS,4S,5S,6E,10R,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.16% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.24% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.59% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.28% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.94% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.92% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.99% | 80.96% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.13% | 93.03% |
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.
| Milleria quinqueflora |
| PubChem | 44409564 |
| LOTUS | LTS0125800 |
| wikiData | Q105031128 |