(1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
| Internal ID | 0291bc27-ca55-404e-857c-e6162d3b36a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| SMILES (Canonical) | C1CC2C(C1CO)C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C1C[C@H]2[C@@H]([C@H]1CO)[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C16H24O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h4,6-7,9-17,19-22H,1-3,5H2/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 |
| InChI Key | OPOZWTHEMHRWNN-XLOWEYQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O9 |
| Molecular Weight | 360.36 g/mol |
| Exact Mass | 360.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/f779b100-8342-11ee-9d23-3bcfd589bafc.jpg "2D Structure of (1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde")
| 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 | 96.58% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.23% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.47% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.52% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.23% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.95% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.86% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
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.
| Cordylanthus kingii |
| PubChem | 101630466 |
| LOTUS | LTS0157852 |
| wikiData | Q105196487 |