[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
| Internal ID | 363e0128-cdcd-4caf-8a74-56626d4de890 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC(=C(C=C6)O)OC)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C |
| InChI | InChI=1S/C61H76O35/c1-26(66)83-24-39-51(85-27(2)67)52(91-57-47(77)45(75)42(72)35(20-62)86-57)49(79)59(89-39)92-53-50(90-41(71)17-13-29-11-15-32(69)34(19-29)82-4)38(23-65)88-60(54(53)93-58-48(78)46(76)43(73)36(21-63)87-58)96-61(25-84-40(70)16-12-28-10-14-31(68)33(18-28)81-3)55(44(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-65,68-69,72-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1 |
| InChI Key | YNJSWWOZTTVMBE-HSMVKCCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H76O35 |
| Molecular Weight | 1369.20 g/mol |
| Exact Mass | 1368.4167141 g/mol |
| Topological Polar Surface Area (TPSA) | 516.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/0a72b770-2419-11ee-8973-a9247c091483.jpg "2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate")
| 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 | 99.48% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 99.16% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.97% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.79% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.31% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.81% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.42% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.35% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 86.24% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.29% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.99% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 84.97% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.78% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.09% | 95.83% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.00% | 92.50% |
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.
| Polygala amarella |
| Polygala tenuifolia |
| PubChem | 10486650 |
| NPASS | NPC116953 |
| LOTUS | LTS0184827 |
| wikiData | Q105350973 |