(2S,3R,4S,5S,6R)-2-[[(3R,4R,4aS,6R,7S,7aR)-6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 554517b4-dd31-4787-8007-506266d34b98 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(3R,4R,4aS,6R,7S,7aR)-6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2CC(C(C2COC1OC)(C)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]2C[C@H]([C@@]([C@H]2CO[C@H]1OC)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C17H30O9/c1-7-8-4-11(19)17(2,9(8)6-24-15(7)23-3)26-16-14(22)13(21)12(20)10(5-18)25-16/h7-16,18-22H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17+/m1/s1 |
| InChI Key | NRWUTPXRYNUSMI-XOLXQSKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H30O9 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(3R,4R,4aS,6R,7S,7aR)-6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/334b2040-863e-11ee-a181-8b18c22b594f.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(3R,4R,4aS,6R,7S,7aR)-6-hydroxy-3-methoxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-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 | 97.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.75% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.21% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.68% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.67% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.19% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.51% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.89% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.86% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.85% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.54% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.33% | 95.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.28% | 92.94% |
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.
| Patrinia scabra |
| PubChem | 162867557 |
| LOTUS | LTS0133070 |
| wikiData | Q105184862 |