[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
| Internal ID | 23e0e346-bbda-446b-b9f6-32c8b6136d26 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate |
| SMILES (Canonical) | CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)(C)C |
| InChI | InChI=1S/C19H32O10S/c1-10-7-12(20)8-19(3,4)13(10)6-5-11(2)28-18-17(23)16(22)15(21)14(29-18)9-27-30(24,25)26/h7,11,13-18,21-23H,5-6,8-9H2,1-4H3,(H,24,25,26)/t11-,13+,14-,15-,16+,17-,18-/m1/s1 |
| InChI Key | WQOMFYCARPXUAF-ZLEFDVGRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O10S |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.17161839 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/807e77a0-860e-11ee-96c2-7b23d7e14d2d.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate")
| 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 | 96.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.48% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.46% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.20% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.96% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.41% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.32% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.85% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.53% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.69% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.19% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.84% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.36% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.96% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
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.
| Ruellia patula |
| PubChem | 53248221 |
| LOTUS | LTS0057515 |
| wikiData | Q105375625 |