[3,5-Dihydroxy-2-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate
| Internal ID | 268df762-9cc8-471a-aab9-1ea04c1bddb4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,5-dihydroxy-2-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate |
| SMILES (Canonical) | C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)O)O |
| SMILES (Isomeric) | C1CC(=O)C(C=C1)(C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC=CC=C4)O)O |
| InChI | InChI=1S/C27H28O12/c28-13-19-21(31)23(39-24(33)15-6-2-1-3-7-15)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 |
| InChI Key | LZMZVGLTYMYFFB-UHFFFAOYSA-N |
| Popularity | 0 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 | 1.30 |
| There are no found synonyms. |
![2D Structure of [3,5-Dihydroxy-2-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/eca37d60-8768-11ee-868e-73b313026f69.jpg "2D Structure of [3,5-Dihydroxy-2-[4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-4-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 | 99.04% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.74% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.41% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.33% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.17% | 93.04% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.82% | 83.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.30% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.83% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.93% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.06% | 89.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.67% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.97% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.17% | 95.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.06% | 97.33% |
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.
| Itoa orientalis |
| PubChem | 75049586 |
| LOTUS | LTS0192547 |
| wikiData | Q105160015 |