4-[(1R,2R,3S,4S)-1,2,4-trihydroxy-2,6,6-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one
| Internal ID | ecf26146-5a9d-4f0a-8865-fa39f359127b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4-[(1R,2R,3S,4S)-1,2,4-trihydroxy-2,6,6-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O10/c1-9(21)5-6-19(27)17(2,3)7-10(22)15(18(19,4)26)29-16-14(25)13(24)12(23)11(8-20)28-16/h5-6,10-16,20,22-27H,7-8H2,1-4H3/t10-,11+,12+,13-,14+,15-,16-,18+,19+/m0/s1 |
| InChI Key | JDJPCCLGMATLLT-ITLYQYRASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H32O10 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 4-[(1R,2R,3S,4S)-1,2,4-trihydroxy-2,6,6-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/16477ad0-85bf-11ee-bd22-2d6223dffa8f.jpg "2D Structure of 4-[(1R,2R,3S,4S)-1,2,4-trihydroxy-2,6,6-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one")
| 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 | 97.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.08% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.33% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.84% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.67% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.04% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.92% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.85% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.27% | 91.07% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.99% | 92.32% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
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.
| Youngia japonica |
| PubChem | 163025245 |
| LOTUS | LTS0081829 |
| wikiData | Q105125530 |