[4,5-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
| Internal ID | fff5d993-74ad-454b-9d46-d22051cf7953 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [4,5-dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)CO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)CO |
| InChI | InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)40)5-7-24(38)50-31-23(14-36)49-33(30(44)29(31)43)53-34(15-37)32(28(42)22(13-35)52-34)51-25(39)8-6-17-11-20(47-3)27(41)21(12-17)48-4/h5-12,22-23,28-33,35-37,40-44H,13-15H2,1-4H3 |
| InChI Key | HDKAQDYJCHFCIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H42O19 |
| Molecular Weight | 754.70 g/mol |
| Exact Mass | 754.23202911 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ff0a8530-866f-11ee-8771-fbde1ca7b662.jpg "2D Structure of [4,5-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] 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 | 99.38% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.21% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.79% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.21% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.05% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.50% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 81.59% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.25% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.20% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.93% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.91% | 91.03% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.72% | 97.36% |
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 sibirica |
| PubChem | 85175310 |
| LOTUS | LTS0054249 |
| wikiData | Q105026395 |