3-(beta-d-Glucopyranosyloxymethyl)-2,4,4-trimethyl-2-cyclohexen-1-one
| Internal ID | a00fedfc-32e7-47fc-b4c2-20fed8ecff5b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2,4,4-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CCC1=O)(C)C)COC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(C(CCC1=O)(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C16H26O7/c1-8-9(16(2,3)5-4-10(8)18)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h11-15,17,19-21H,4-7H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1 |
| InChI Key | LQZNCRCYYWUMOL-UXXRCYHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26O7 |
| Molecular Weight | 330.37 g/mol |
| Exact Mass | 330.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
| 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 | 96.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.88% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.28% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.43% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.14% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.13% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.79% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.51% | 85.14% |
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.
| Eryngium campestre |
| Gardenia jasminoides |
| PubChem | 21631030 |
| LOTUS | LTS0213971 |
| wikiData | Q105156008 |