[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 9f4e856c-51b6-47a9-b800-4dc32311d635 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)35)3-9-23(37)44-30-27(40)25(38)22(13-32)43-31(30)45-29-26(39)24-19(36)11-17(34)12-21(24)42-28(29)15-4-6-16(33)7-5-15/h2-12,22,25,27,30-36,38,40H,13H2,1H3/b9-3+/t22-,25-,27+,30-,31+/m1/s1 |
| InChI Key | VYACPVZATIQUMA-ONEQAREBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H28O14 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5838f480-8649-11ee-b6b9-e71b52a860a5.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)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 | 99.71% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.20% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 96.62% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.84% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.71% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.45% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.94% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.60% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.04% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.52% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 85.72% | 97.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.76% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.34% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.72% | 95.78% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.07% | 80.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.99% | 98.35% |
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.
| Allium triquetrum |
| PubChem | 21769759 |
| LOTUS | LTS0112261 |
| wikiData | Q105298861 |