[(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
| Internal ID | 21985360-559c-42f2-ab2d-576356312dba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(C(=O)C(CCCC1(C)O)C)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H](C(=O)[C@H](CCC[C@@]1(C)O)C)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H30O7/c1-6-10(2)18(23)27-17-16-13(12(4)19(24)26-16)15(22)14(21)11(3)8-7-9-20(17,5)25/h10-11,13,15-17,22,25H,4,6-9H2,1-3,5H3/t10-,11+,13+,15+,16-,17+,20-/m1/s1 |
| InChI Key | RKMHJTVICKKOSQ-JHSIJJPJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/93d04260-82f7-11ee-81f8-b5530dbd37c8.jpg "2D Structure of [(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-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 | 99.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.38% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.73% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.49% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.28% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.12% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.45% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.51% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.11% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.86% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
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.
| Dittrichia viscosa |
| PubChem | 163054624 |
| LOTUS | LTS0078222 |
| wikiData | Q105238509 |