[3,4-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
| Internal ID | 9047a76b-8f41-4ecc-a5c9-72fa511b699e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [3,4-dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)34(52)36(62-38-35(53)33(51)30(48)23(13-41)59-38)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3 |
| InChI Key | RRGHLTAMGZOEOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52O24 |
| Molecular Weight | 916.80 g/mol |
| Exact Mass | 916.28485252 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/074305b0-8642-11ee-b2c5-5380d4423a25.jpg "2D Structure of [3,4-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 | 99.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.30% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.58% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.03% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.41% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.63% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.39% | 96.61% |
| CHEMBL3194 | P02766 | Transthyretin | 86.15% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.07% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.01% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.99% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.30% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.82% | 94.33% |
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 | 72800311 |
| LOTUS | LTS0082617 |
| wikiData | Q105244020 |