[(3aR,4S,5S,6E,10E,11aS)-6-formyl-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate
| Internal ID | 925e3fe2-ad99-4d93-afa5-dc278b246c83 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4S,5S,6E,10E,11aS)-6-formyl-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@H]2[C@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C23H30O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10+,15-9-/t16-,17+,18-,19-/m0/s1 |
| InChI Key | UJBPJKIMHZUROX-YOIJDTCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,5S,6E,10E,11aS)-6-formyl-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8a658710-857a-11ee-bf73-9358a65f7182.jpg "2D Structure of [(3aR,4S,5S,6E,10E,11aS)-6-formyl-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.52% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.93% | 97.36% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.33% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.26% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.86% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.29% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
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.
| Acanthospermum australe |
| PubChem | 162878379 |
| LOTUS | LTS0072121 |
| wikiData | Q105273848 |