[5-[4,5-Dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-aminobenzoate
| Internal ID | e59f56aa-115f-4b29-a664-28c78ea1c9e6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [5-[4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-aminobenzoate |
| SMILES (Canonical) | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)N)O |
| SMILES (Isomeric) | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)N)O |
| InChI | InChI=1S/C26H33NO12/c27-16-5-3-15(4-6-16)23(33)35-12-26(34)13-36-25(22(26)32)39-21-20(31)19(30)18(11-29)38-24(21)37-17-7-1-14(2-8-17)9-10-28/h1-8,18-22,24-25,28-32,34H,9-13,27H2 |
| InChI Key | ACOKXVSLVQCZRD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO12 |
| Molecular Weight | 551.50 g/mol |
| Exact Mass | 551.20027549 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [5-[4,5-Dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-aminobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4c6e6c90-825f-11ee-b4c3-71baf9e08d47.jpg "2D Structure of [5-[4,5-Dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-aminobenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.29% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.71% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.67% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.11% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.05% | 99.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 89.00% | 95.48% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.64% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.71% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.76% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.28% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.44% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.88% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.51% | 86.92% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.05% | 93.04% |
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.
| Cucurbita pepo |
| PubChem | 73005493 |
| LOTUS | LTS0057459 |
| wikiData | Q104909213 |