(E)-4-[(1S,3R,4R,6R)-4-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
| Internal ID | c381a76d-63db-4b80-93a2-ebbef3a5ccd1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (E)-4-[(1S,3R,4R,6R)-4-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(10(22)7-18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11-,12-,13+,14-,15+,16+,18-,19+/m1/s1 |
| InChI Key | BFLLXOGGWRRMBS-RRDFWYJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1S,3R,4R,6R)-4-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ab463900-872c-11ee-9896-1b2563fe929f.jpg "2D Structure of (E)-4-[(1S,3R,4R,6R)-4-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.91% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.59% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.55% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.42% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.29% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.07% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.27% | 95.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.04% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.71% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.38% | 94.45% |
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.
| There are no matching plants. |
| PubChem | 16086604 |
| LOTUS | LTS0055089 |
| wikiData | Q104934396 |