(1R,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | fbe3b58b-0210-40f0-82ed-8532153f0f23 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1R,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | C1CC(=C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO |
| SMILES (Isomeric) | C1CC(=C2[C@H]1C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)O)CO |
| InChI | InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h5,7,9,11-13,15-21H,1-4H2,(H,22,23)/t7-,9-,11+,12+,13-,15-,16+/m1/s1 |
| InChI Key | UJHKVBUVGHLNMO-PTCDEJMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O10 |
| Molecular Weight | 374.34 g/mol |
| Exact Mass | 374.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (1R,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e90862e0-8621-11ee-b641-21237334d76f.jpg "2D Structure of (1R,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.15% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.05% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.93% | 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.
| Globularia trichosantha |
| Plantago maritima |
| PubChem | 162982698 |
| LOTUS | LTS0089731 |
| wikiData | Q105273941 |