[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
| Internal ID | 871ce862-90f2-4a93-9420-c9d570639672 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)CO)O)O)OC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)OC8C(C(C(C(O8)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=CC(=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C55H60O30/c1-73-29-11-21(12-30(74-2)39(29)62)5-9-36(60)77-20-35-43(66)46(69)49(72)54(83-35)80-27-15-23(7-8-26(27)79-53-48(71)45(68)41(64)33(18-56)81-53)50-51(44(67)38-25(59)16-24(58)17-28(38)78-50)85-55-52(47(70)42(65)34(19-57)82-55)84-37(61)10-6-22-13-31(75-3)40(63)32(14-22)76-4/h5-17,33-35,41-43,45-49,52-59,62-66,68-72H,18-20H2,1-4H3/b9-5+,10-6+/t33-,34-,35-,41-,42-,43-,45+,46+,47+,48-,49-,52-,53-,54-,55+/m1/s1 |
| InChI Key | MSTNHYRQLRIDJE-WNLBISQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H60O30 |
| Molecular Weight | 1201.00 g/mol |
| Exact Mass | 1200.31694049 g/mol |
| Topological Polar Surface Area (TPSA) | 454.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ac5cd090-853f-11ee-9323-355327bdc57c.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.79% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 95.60% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.51% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.05% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.31% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.99% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.98% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.43% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.27% | 85.14% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 86.31% | 98.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.45% | 97.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.50% | 80.78% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.24% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.53% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.19% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.44% | 97.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.53% | 95.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.09% | 92.50% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.00% | 95.53% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.41% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 101124188 |
| LOTUS | LTS0136938 |
| wikiData | Q105171407 |