[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 60b909b4-1571-4cc5-9d65-f1a41cba0175 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H36O18/c37-13-22-26(43)29(46)31(48)35(51-22)49-19-11-20(41)25-21(12-19)50-32(16-4-8-18(40)9-5-16)33(28(25)45)54-36-34(30(47)27(44)23(14-38)52-36)53-24(42)10-3-15-1-6-17(39)7-2-15/h1-12,22-23,26-27,29-31,34-41,43-44,46-48H,13-14H2 |
| InChI Key | SOPVQGCZAWJHCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H36O18 |
| Molecular Weight | 756.70 g/mol |
| Exact Mass | 756.19016430 g/mol |
| Topological Polar Surface Area (TPSA) | 292.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d91d8a80-84ba-11ee-a176-a596c275ce95.jpg "2D Structure of [4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-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 | 99.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.00% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.86% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.42% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 94.82% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.71% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.62% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.19% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.11% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.49% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.10% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.82% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.35% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.54% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.19% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.54% | 91.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.38% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.22% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.06% | 90.00% |
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.
| Ononis vaginalis |
| PubChem | 72982269 |
| LOTUS | LTS0125708 |
| wikiData | Q105257097 |