2-[1-Hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
| Internal ID | 7d3e62a1-d026-4b83-b09a-1a6090583ac2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O17/c1-3-11(2)27(26(38)39,44-25-21(35)19(33)17(31)15(9-29)43-25)22(36)23(37)40-10-12-4-6-13(7-5-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h4-7,11,14-22,24-25,28-36H,3,8-10H2,1-2H3,(H,38,39) |
| InChI Key | WDUSVQPERDZPMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O17 |
| Molecular Weight | 636.60 g/mol |
| Exact Mass | 636.22654980 g/mol |
| Topological Polar Surface Area (TPSA) | 283.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of 2-[1-Hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92cbfde0-87ea-11ee-951c-ef171d4cf865.jpg "2D Structure of 2-[1-Hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.93% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.24% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.74% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.52% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.15% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.70% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.86% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.31% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.19% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.05% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
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.
| Gymnadenia conopsea |
| PubChem | 163106390 |
| LOTUS | LTS0098120 |
| wikiData | Q104401411 |