(3aR,4S,6E,10E,11aS)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
| Internal ID | 8b6535e2-a5cf-4189-9c80-40c8e9ea2e5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3aR,4S,6E,10E,11aS)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde |
| SMILES (Canonical) | C=C1C2C(CC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)CO)O)O)O)C=O)O |
| SMILES (Isomeric) | C=C1[C@@H]2[C@H](C/C(=C\CC/C(=C\[C@@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O)O |
| InChI | InChI=1S/C21H28O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,13-19,21,23-27H,1-2,4-5,8-9H2/b11-3+,12-6+/t13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 |
| InChI Key | SMIZUXPJPXRGOS-JMANXDJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O10 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of (3aR,4S,6E,10E,11aS)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b75963b0-8608-11ee-afc5-9fc0b6ec8c01.jpg "2D Structure of (3aR,4S,6E,10E,11aS)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde")
| 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 | 98.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.97% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.36% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.35% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.02% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.31% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.13% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.77% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.41% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
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.
| Conospermum sphacelatum |
| Sonchus asper |
| PubChem | 162844201 |
| LOTUS | LTS0202523 |
| wikiData | Q104950462 |