benzyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
| Internal ID | 0f1d2b0b-e30a-4f53-92af-0446fb346f05 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | benzyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C=C3)C(=O)OCC4=CC=CC=C4)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)C(=O)OCC4=CC=CC=C4)O)O)O)O)O)O)O |
| InChI | InChI=1S/C25H30O13/c26-15-8-13(6-7-14(15)23(33)34-9-12-4-2-1-3-5-12)37-25-22(32)20(30)19(29)17(38-25)11-36-24-21(31)18(28)16(27)10-35-24/h1-8,16-22,24-32H,9-11H2/t16-,17-,18+,19-,20+,21-,22-,24+,25-/m1/s1 |
| InChI Key | ZABKMMUVNRLCLP-YJKVDARUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O13 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of benzyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3c202b40-827b-11ee-b335-037a78e0bb19.jpg "2D Structure of benzyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate")
| 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 | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.27% | 99.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.07% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.51% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.36% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.02% | 85.31% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.82% | 99.15% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.70% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.44% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.68% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.50% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.97% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.20% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.72% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.85% | 80.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.31% | 91.71% |
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.
| Pieris formosa |
| PubChem | 163038857 |
| LOTUS | LTS0193543 |
| wikiData | Q105369716 |