(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3-ethyl-1H-indol-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ce3746de-6698-45d7-a048-df3c82c4c22a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3-ethyl-1H-indol-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCC1=CNC2=C1C(=CC=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CCC1=CNC2=C1C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C22H31NO11/c1-2-9-6-23-10-4-3-5-11(14(9)10)32-22-20(30)18(28)16(26)13(34-22)8-31-21-19(29)17(27)15(25)12(7-24)33-21/h3-6,12-13,15-30H,2,7-8H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| InChI Key | WXWBHNYHASNPBW-KWOKUELKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO11 |
| Molecular Weight | 485.50 g/mol |
| Exact Mass | 485.18971080 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3-ethyl-1H-indol-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/91a43fa0-853e-11ee-84cb-8d84dbf0a055.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(3-ethyl-1H-indol-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)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 | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.36% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.29% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.37% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.32% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.45% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.30% | 95.56% |
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.
| Capparis spinosa |
| PubChem | 163106508 |
| LOTUS | LTS0141281 |
| wikiData | Q105321783 |