[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 879e414b-daec-4dc3-b88d-6f929089995c |
| 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-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O)O)OC8C(C(C(CO8)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O |
| InChI | InChI=1S/C46H52O26/c1-16-28(53)38(69-43-34(59)29(54)23(51)14-63-43)36(61)44(65-16)64-15-25-30(55)39(68-26(52)11-4-17-2-7-19(47)8-3-17)41(71-45-35(60)32(57)33(58)42(62)72-45)46(67-25)70-40-31(56)27-22(50)12-21(49)13-24(27)66-37(40)18-5-9-20(48)10-6-18/h2-13,16,23,25,28-30,32-36,38-39,41-51,53-55,57-62H,14-15H2,1H3/b11-4+/t16-,23+,25+,28-,29-,30-,32+,33+,34+,35+,36+,38+,39-,41+,42+,43-,44+,45+,46-/m0/s1 |
| InChI Key | SOQVCOCEKWNDOU-ATTLFBKTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H52O26 |
| Molecular Weight | 1020.90 g/mol |
| Exact Mass | 1020.27468176 g/mol |
| Topological Polar Surface Area (TPSA) | 410.00 Ų |
| XlogP | -2.20 |
| 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-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/051343e0-8559-11ee-9868-db0d87f5c8be.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-4-yl] (E)-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 | 99.83% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.25% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.22% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.02% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.56% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.15% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.71% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.42% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.12% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.90% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.41% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.09% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.74% | 94.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.53% | 95.78% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.12% | 98.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.86% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.78% | 95.93% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.42% | 88.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.35% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.55% | 94.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.54% | 83.57% |
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.
| Astragalus caprinus |
| PubChem | 163185484 |
| LOTUS | LTS0171801 |
| wikiData | Q105257115 |