[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2S,3S,4R,5R)-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
| Internal ID | 880971ad-0012-43b3-863e-c5c32b17313b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2S,3S,4R,5R)-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-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(C(O3)CO)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)OC)OC)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)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)O[C@]3([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)OC)OC)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C58H74O33/c1-75-28-14-25(15-29(76-2)41(28)66)8-11-38(63)82-23-37-44(69)46(71)53(89-56-49(74)47(72)51(35(21-60)84-56)88-55-48(73)45(70)43(68)34(20-59)83-55)57(85-37)91-58(24-62)54(87-40(65)13-10-27-18-32(79-5)50(81-7)33(19-27)80-6)52(36(22-61)90-58)86-39(64)12-9-26-16-30(77-3)42(67)31(17-26)78-4/h8-19,34-37,43-49,51-57,59-62,66-74H,20-24H2,1-7H3/b11-8+,12-9+,13-10+/t34-,35-,36-,37-,43-,44-,45+,46+,47-,48-,49-,51-,52-,53-,54+,55+,56+,57-,58+/m1/s1 |
| InChI Key | HATYMKPGOIMTRS-QRLXMCOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H74O33 |
| Molecular Weight | 1299.20 g/mol |
| Exact Mass | 1298.4112348 g/mol |
| Topological Polar Surface Area (TPSA) | 471.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2S,3S,4R,5R)-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/df4916c0-859a-11ee-9ed0-c11bceeb8416.jpg "2D Structure of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2S,3S,4R,5R)-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.49% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.26% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.31% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.42% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.57% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.24% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.14% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.25% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.79% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.78% | 96.90% |
| CHEMBL3194 | P02766 | Transthyretin | 83.77% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.69% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.01% | 92.68% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.16% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.74% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.52% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.39% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.08% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.04% | 95.50% |
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 karensium |
| PubChem | 11788181 |
| LOTUS | LTS0102374 |
| wikiData | Q105025073 |