(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
| Internal ID | 429a9d65-88c4-4f86-bbc0-e95f05f73fa1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC1=CC=C(C=C1)O)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H32O11/c1-10(2-3-11-4-6-12(23)7-5-11)30-21-19(28)17(26)16(25)14(32-21)9-29-20-18(27)15(24)13(8-22)31-20/h4-7,10,13-28H,2-3,8-9H2,1H3/t10-,13+,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 |
| InChI Key | DJDISCKFJXDADJ-VZJZXBOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O11 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/07751660-865a-11ee-adcc-1b719cc24c09.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol")
| 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 | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.36% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.26% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.56% | 95.89% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.99% | 100.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.87% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.75% | 94.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.79% | 86.92% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.56% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.66% | 85.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.43% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.19% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.99% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
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.
| Betula pendula |
| PubChem | 38347398 |
| LOTUS | LTS0098625 |
| wikiData | Q104982018 |