[(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 89c839a8-1557-4176-b3ed-176d7fd7ae77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CC(=CC(CC(=CC3C2C(=C)C(=O)O3)C)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@](O1)(C)C(=O)O[C@@H]2C/C(=C/[C@@H](C/C(=C/[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)O)/C |
| InChI | InChI=1S/C20H26O6/c1-10-6-14(21)7-11(2)9-16(25-19(23)20(5)13(4)26-20)17-12(3)18(22)24-15(17)8-10/h7-8,13-17,21H,3,6,9H2,1-2,4-5H3/b10-8+,11-7+/t13-,14+,15+,16+,17-,20-/m0/s1 |
| InChI Key | KCUQHLKAVMLGGV-GUFDMYATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b1fc8a80-81ec-11ee-909d-157eed862c5d.jpg "2D Structure of [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.97% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.17% | 90.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.16% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.83% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.73% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.25% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.90% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.79% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.36% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 94.00% |
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.
| Helianthus gracilentus |
| Helianthus maximiliani |
| Helianthus tuberosus |
| PubChem | 163193205 |
| LOTUS | LTS0197641 |
| wikiData | Q105138949 |