(3S,3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methyl-2-oxo-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
| Internal ID | 92f45933-2d60-4f2d-9a86-83bec80cdeda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3S,3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methyl-2-oxo-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde |
| SMILES (Canonical) | CC1C2C(CC(=CCCC(=CC2OC1=O)COC3C(C(C(C(O3)CO)O)O)O)C=O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/COC3C(C(C(C(O3)CO)O)O)O)/C=O)O |
| InChI | InChI=1S/C21H30O10/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/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3+,12-6-/t10-,13-,14+,15?,16+,17?,18?,19?,21?/m0/s1 |
| InChI Key | VZMMGHGZQILYKR-QBLYXJQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O10 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methyl-2-oxo-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/977d98b0-828a-11ee-80a4-17c066f4fd4b.jpg "2D Structure of (3S,3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methyl-2-oxo-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[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 | 96.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.95% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.56% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.17% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.85% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.59% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 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.
| Bouchea pseudogervao |
| Duranta erecta |
| Fridericia elegans |
| Sonchus asper |
| PubChem | 162922734 |
| LOTUS | LTS0146032 |
| wikiData | Q104990299 |