[(2R,3S,4S,5R,6R)-6-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
| Internal ID | e8adf77f-beb6-4435-9e14-14a1d33017a2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H36O13/c40-25-18-28(42)26-20-31(37(49-30(26)19-25)24-13-14-27(41)29(43)17-24)50-39-38(52-34(45)16-12-23-9-5-2-6-10-23)36(47)35(46)32(51-39)21-48-33(44)15-11-22-7-3-1-4-8-22/h1-19,31-32,35-43,46-47H,20-21H2/b15-11+,16-12+/t31-,32+,35+,36-,37+,38+,39+/m0/s1 |
| InChI Key | HFHKILYRHVHVSY-SXZJZTJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H36O13 |
| Molecular Weight | 712.70 g/mol |
| Exact Mass | 712.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/62accae0-8618-11ee-869a-5f7eee628830.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate")
| 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 | 99.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.48% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.63% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 94.26% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.60% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.64% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.78% | 96.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.82% | 96.37% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.36% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.89% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.09% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.31% | 83.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.05% | 96.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.90% | 89.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.23% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.21% | 94.23% |
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.
| Inga umbellifera |
| PubChem | 21589946 |
| LOTUS | LTS0083334 |
| wikiData | Q105027338 |