[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate
| Internal ID | 67329701-920a-4a58-a1bf-666f475b0d25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(C(C(CCC(=O)C1(C)O)C)OC(=O)CC(C)C)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CCC(=O)[C@]1(C)O)C)OC(=O)CC(C)C)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C25H38O9/c1-8-13(4)23(29)34-22-21-18(15(6)24(30)33-21)19(28)20(32-17(27)11-12(2)3)14(5)9-10-16(26)25(22,7)31/h12-14,18-22,28,31H,6,8-11H2,1-5,7H3/t13?,14-,18-,19-,20-,21+,22-,25+/m1/s1 |
| InChI Key | YRYNHYDOFQYDHO-QJDGEESOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O9 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/aac40260-8561-11ee-8cde-b72bbc235310.jpg "2D Structure of [(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-5-(3-methylbutanoyloxy)-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] 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 | 98.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.22% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.84% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.64% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.48% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.73% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.27% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.18% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.99% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.72% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.36% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.59% | 92.62% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.49% | 92.26% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.24% | 83.82% |
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.
| Carpesium triste |
| PubChem | 16681336 |
| LOTUS | LTS0217770 |
| wikiData | Q105353290 |