(2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d4b52cd4-a4fc-4fb7-a658-6e9a225300d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C1=CO[C@H](C2[C@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9-,10?,11+,12+,13-,14+,15+/m1/s1 |
| InChI Key | RJWJHRPNHPHBRN-UPEZATLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O9 |
| Molecular Weight | 346.33 g/mol |
| Exact Mass | 346.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/35a9d620-867e-11ee-a352-e583aca86f41.jpg "2D Structure of (2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-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 |
|---|---|---|---|---|---|
| CHEMBL1287622 | Q9Y468 | Lethal(3)malignant brain tumor-like protein 1 |
63.1 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.59% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.55% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.05% | 97.36% |
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.
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| PubChem | 163194563 |
| LOTUS | LTS0057185 |
| wikiData | Q105238082 |