4a,7-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
| Internal ID | 94f37867-ffbb-4f9a-b5a0-d5416c12261e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 4a,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde |
| SMILES (Canonical) | CC1(CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1(CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C16H24O10/c1-15(22)2-3-16(23)7(4-17)6-24-14(12(15)16)26-13-11(21)10(20)9(19)8(5-18)25-13/h4,6,8-14,18-23H,2-3,5H2,1H3 |
| InChI Key | HDUJICSWDUDSBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O10 |
| Molecular Weight | 376.36 g/mol |
| Exact Mass | 376.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -2.60 |
| 76994-07-5 |
| (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde |
![2D Structure of 4a,7-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d80f48a0-87e7-11ee-8abc-61ec23ddc034.jpg "2D Structure of 4a,7-Dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.13% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.64% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.83% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.70% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.03% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.24% | 91.24% |
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.
| Euphrasia nemorosa |
| Euphrasia salisburgensis |
| Pedicularis palustris |
| Pedicularis rex |
| Pedicularis verticillata |
| Rotheca incisa |
| Rotheca serrata |
| PubChem | 14589172 |
| LOTUS | LTS0234292 |
| wikiData | Q105026562 |