[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,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 | 7545d680-e5ed-46cf-aa1a-b58ac1b39a05 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,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)O |
| 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)O |
| InChI | InChI=1S/C59H74O34/c1-25(64)81-23-37-42(71)50(88-55-46(75)44(73)40(69)33(19-60)83-55)48(77)57(86-37)89-51-49(87-39(68)16-12-27-10-14-30(66)32(18-27)80-3)36(22-63)85-58(52(51)90-56-47(76)45(74)41(70)34(20-61)84-56)93-59(24-82-38(67)15-11-26-9-13-29(65)31(17-26)79-2)53(43(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-63,65-66,69-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1 |
| InChI Key | QPMDXYWECMAJNN-XWKGHZHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H74O34 |
| Molecular Weight | 1327.20 g/mol |
| Exact Mass | 1326.4061494 g/mol |
| Topological Polar Surface Area (TPSA) | 510.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,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/2023/11/2aa138a0-880c-11ee-8acf-313d48fbbcf9.jpg "2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,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 | 99.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 99.40% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.97% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.39% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.80% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.84% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.94% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.84% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.92% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.70% | 97.50% |
| CHEMBL3194 | P02766 | Transthyretin | 86.46% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.61% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.58% | 98.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.58% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.25% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.20% | 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 fallax |
| Polygala sibirica |
| Polygala tenuifolia |
| PubChem | 6326151 |
| LOTUS | LTS0072640 |
| wikiData | Q105225481 |