(2R,3S,4S,5S,6R)-2-[[(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d2f0ca51-b985-44f8-95fc-97dba30ed6f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (2R,3S,4S,5S,6R)-2-[[(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@]1(C[C@H]([C@@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7-,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1 |
| InChI Key | VELYAQRXBJLJAK-TYNWJONJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O9 |
| Molecular Weight | 348.34 g/mol |
| Exact Mass | 348.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6R)-2-[[(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/10b84d40-859f-11ee-b4c8-95af6180cb12.jpg "2D Structure of (2R,3S,4S,5S,6R)-2-[[(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.34% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.39% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.17% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.73% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.01% | 96.61% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.98% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.28% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.56% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.94% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
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.
| Asystasia gangetica |
| Asystasia gangetica subsp. micrantha |
| Garcinia mangostana |
| Kigelia africana subsp. africana |
| Leonurus cardiaca |
| Markhamia stipulata |
| Stereospermum cylindricum |
| Triaenophora rupestris |
| PubChem | 154496125 |
| LOTUS | LTS0138773 |
| wikiData | Q104197429 |