Methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | c0826a5c-c1a9-4a7f-813c-13a4279e9f42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | CC1=CC2C(C(C(C(=CCC1)C(=O)OC)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1=CC2C(C(C(C(=CCC1)C(=O)OC)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H26O7/c1-10(2)18(22)27-17-15-12(4)19(23)26-14(15)9-11(3)7-6-8-13(16(17)21)20(24)25-5/h8-10,14-17,21H,4,6-7H2,1-3,5H3 |
| InChI Key | FEYJAQSMJMNDEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of Methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6cff4220-8643-11ee-a292-65df89d02705.jpg "2D Structure of Methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate")
| 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 | 96.58% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.69% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.09% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.53% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.21% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 83.93% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.89% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.54% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.54% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.18% | 96.47% |
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.
| Smallanthus macvaughii |
| PubChem | 163027532 |
| LOTUS | LTS0073058 |
| wikiData | Q104994266 |