methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
| Internal ID | c4513ec7-2556-47cd-9ab1-fc2fd340084d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CCC(C(=CCO)C1CC(=O)OCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CC[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C26H34O12/c1-35-25(34)17-6-7-19(37-26-24(33)23(32)22(31)20(13-28)38-26)16(8-10-27)18(17)12-21(30)36-11-9-14-2-4-15(29)5-3-14/h2-6,8,18-20,22-24,26-29,31-33H,7,9-13H2,1H3/b16-8+/t18-,19+,20+,22+,23-,24+,26+/m0/s1 |
| InChI Key | WVRYOAMIZVPSGX-CPUXIVJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e0e7bc10-861d-11ee-8af9-1921129add49.jpg "2D Structure of methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate")
| 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 | 98.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.56% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.59% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.54% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.72% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.04% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.73% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.79% | 85.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.71% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.30% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.12% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.44% | 94.00% |
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.
| Carex distachya |
| PubChem | 163191387 |
| LOTUS | LTS0073472 |
| wikiData | Q105313720 |