(E)-4-[(4R,6S)-4-hydroxy-2,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexen-1-yl]but-3-en-2-one
| Internal ID | 8f520a9c-d6af-4404-9598-1ade23894e8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (E)-4-[(4R,6S)-4-hydroxy-2,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexen-1-yl]but-3-en-2-one |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)COC2C(C(C(C(O2)CO)O)O)O)C=CC(=O)C |
| SMILES (Isomeric) | CC1=C([C@@](C[C@@H](C1)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C(=O)C |
| InChI | InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-5,12,14-18,20,22-25H,6-9H2,1-3H3/b5-4+/t12-,14-,15-,16+,17-,18-,19-/m1/s1 |
| InChI Key | FPZWSPQIRCMEQH-AIJDCWQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(4R,6S)-4-hydroxy-2,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexen-1-yl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4e9e9a00-8542-11ee-a309-8d274f82d071.jpg "2D Structure of (E)-4-[(4R,6S)-4-hydroxy-2,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohexen-1-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.65% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.00% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.38% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.61% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.12% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.51% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.85% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.68% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.59% | 96.61% |
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.
| Pedicularis rex |
| PubChem | 101453904 |
| LOTUS | LTS0206378 |
| wikiData | Q104999495 |