(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4R,6R,7S)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
| Internal ID | a11a9b79-ed5b-457a-8cf0-c12c332e6423 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4R,6R,7S)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CC(C(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C |
| SMILES (Isomeric) | C[C@]12[C@H](C[C@H](C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)(C)C)O |
| InChI | InChI=1S/C16H28O8/c1-15(2)7-4-9(18)16(3,24-15)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,12+,13-,14+,16+/m1/s1 |
| InChI Key | YOOVLDBPAMVHGW-NRNVMAPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O8 |
| Molecular Weight | 348.39 g/mol |
| Exact Mass | 348.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4R,6R,7S)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f2c2ef00-8765-11ee-925f-211b89b63252.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4R,6R,7S)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol")
| 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 | 96.23% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.97% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.89% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.73% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.65% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.51% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.44% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.78% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.21% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.15% | 96.21% |
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.
| Foeniculum vulgare |
| PubChem | 10665390 |
| LOTUS | LTS0082206 |
| wikiData | Q105351433 |