methyl (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate
| Internal ID | 3acdad18-9a0f-4633-a1e4-0ee0976646bc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | methyl (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h6,8,10,12-14,16-22H,2-5H2,1H3/t8-,10-,12-,13+,14-,16+,17+/m1/s1 |
| InChI Key | VGLLGNISLBPZNL-RBUKDIBWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H24O10 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8bea40d0-853f-11ee-9710-f909b1a1c372.jpg "2D Structure of methyl (1S,4aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate")
| 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 | 97.76% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.42% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.65% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.95% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.70% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.67% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.20% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.97% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.20% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.10% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.07% | 94.73% |
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 davisiana |
| Plantago ovata |
| PubChem | 154496177 |
| LOTUS | LTS0081880 |
| wikiData | Q105285870 |