(3S,3aR,4S,6E,9R,10E,11aR)-9-hydroxy-3,6,10-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
| Internal ID | 8438ba7d-fed3-4ece-8d28-51e422c2d446 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3S,3aR,4S,6E,9R,10E,11aR)-9-hydroxy-3,6,10-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| SMILES (Canonical) | CC1C2C(CC(=CCC(C(=CC2OC1=O)C)O)C)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C/C(=C/C[C@H](/C(=C/[C@H]2OC1=O)/C)O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12+,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 |
| InChI Key | CPKWYFUGBHLPGR-WVYXXGMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O9 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,4S,6E,9R,10E,11aR)-9-hydroxy-3,6,10-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/51ac3100-8585-11ee-9ef2-67a755fab66d.jpg "2D Structure of (3S,3aR,4S,6E,9R,10E,11aR)-9-hydroxy-3,6,10-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one")
| 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 | 94.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.13% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.08% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.44% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.84% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.01% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.73% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
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.
| Cichorium endivia |
| Picris rhagadioloides |
| PubChem | 163082604 |
| LOTUS | LTS0042005 |
| wikiData | Q104967626 |