[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-aminobenzoate
| Internal ID | f47c4d4c-1136-4c79-9b8d-da7c489716b0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]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)CO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)N)O |
| SMILES (Isomeric) | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CO)CO)O)O)O)(COC(=O)C4=CC=C(C=C4)N)O |
| InChI | InChI=1S/C25H31NO12/c26-15-5-3-14(4-6-15)22(32)34-11-25(33)12-35-24(21(25)31)38-20-19(30)18(29)17(10-28)37-23(20)36-16-7-1-13(9-27)2-8-16/h1-8,17-21,23-24,27-31,33H,9-12,26H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1 |
| InChI Key | GDKZNHGIXKBQNU-KXQNOTADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31NO12 |
| Molecular Weight | 537.50 g/mol |
| Exact Mass | 537.18462542 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-aminobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/81e7d610-8429-11ee-9b6a-d3ad6a71e46b.jpg "2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]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 | 99.14% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.54% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.86% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.09% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.91% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.88% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.46% | 99.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 87.41% | 95.48% |
| CHEMBL209 | P07477 | Trypsin I | 82.54% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.31% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.87% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.83% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.01% | 95.56% |
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 |
| Garcinia hanburyi |
| PubChem | 11519464 |
| LOTUS | LTS0149581 |
| wikiData | Q105338160 |