[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
| Internal ID | 5dada21f-06d3-437a-aee8-a5c4c67525e8 |
| 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-[(E,2S)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)(C)C |
| InChI | InChI=1S/C19H30O11S/c1-10-7-12(20)8-18(3,4)19(10,24)6-5-11(2)29-17-16(23)15(22)14(21)13(30-17)9-28-31(25,26)27/h5-7,11,13-17,21-24H,8-9H2,1-4H3,(H,25,26,27)/b6-5+/t11-,13+,14+,15-,16+,17+,19-/m0/s1 |
| InChI Key | HFSJQXKIOHMFKF-OKHOETTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O11S |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.15088294 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/cfaec9e0-8683-11ee-ac83-51b52b7db60c.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.72% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.60% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.20% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.96% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.87% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.12% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.12% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.99% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.67% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.70% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.52% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.86% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.79% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.53% | 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.
| Dillenia philippinensis |
| PubChem | 163186627 |
| LOTUS | LTS0214791 |
| wikiData | Q105027509 |