3,5,5-Trimethyl-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
| Internal ID | 5305cab9-c656-47aa-ab10-fbf0e7b7d07d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3,5,5-trimethyl-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C |
| InChI | InChI=1S/C22H36O12/c1-9-4-10(24)5-22(2,3)11(9)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h4,11-21,23,25-30H,5-8H2,1-3H3 |
| InChI Key | QZPVSTDMMLQZNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O12 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of 3,5,5-Trimethyl-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d3e2c520-8542-11ee-8189-d3db54ee42a6.jpg "2D Structure of 3,5,5-Trimethyl-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.13% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.11% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.90% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.21% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.80% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.56% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.04% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.16% | 92.50% |
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.
| Gardenia jasminoides |
| PubChem | 162888798 |
| LOTUS | LTS0161102 |
| wikiData | Q105232294 |