[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
| Internal ID | 8c6d17f1-f3ec-49f4-a3d8-73b06d4422cc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O12/c28-13-19-23(39-24(33)15-6-2-1-3-7-15)21(31)22(32)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21-,22-,23-,25-,27-/m1/s1 |
| InChI Key | XBIKYSOVRUWWOS-LDFLQDMFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H28O12 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/34d17010-8559-11ee-899c-0dfe96ca57dd.jpg "2D Structure of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate")
| 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 | 98.84% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.63% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.08% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.63% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.81% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.86% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.83% | 92.62% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.70% | 93.04% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.69% | 94.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.21% | 95.83% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.15% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.88% | 94.62% |
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.
| Itoa orientalis |
| PubChem | 163026485 |
| LOTUS | LTS0195754 |
| wikiData | Q105324505 |