(4S,5R)-4-hydroxy-4-[(E,3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
| Internal ID | 3a4a9bdb-b702-4297-bdf8-dd9c227e3138 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (4S,5R)-4-hydroxy-4-[(E,3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one |
| SMILES (Canonical) | CC1CC(=O)CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C |
| InChI | InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12-,13-,14-,15+,16-,17-,19-/m1/s1 |
| InChI Key | JTIZGDFRGKUHKK-MVNGFWRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O9 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (4S,5R)-4-hydroxy-4-[(E,3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/83078fc0-8263-11ee-891e-8164cb485239.jpg "2D Structure of (4S,5R)-4-hydroxy-4-[(E,3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.74% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.99% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.14% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.64% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
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.
| Breynia vitis-idaea |
| Cananga odorata |
| PubChem | 124576334 |
| LOTUS | LTS0265763 |
| wikiData | Q105134786 |