[3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 7dc1f9dd-07ba-48c3-999e-9393c76cda51 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O |
| InChI | InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3 |
| InChI Key | WERMVJDMIWCEOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O18 |
| Molecular Weight | 724.70 g/mol |
| Exact Mass | 724.22146442 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f202a070-83d2-11ee-9f59-ff4a109e79ad.jpg "2D Structure of [3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)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 | 99.69% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.26% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.84% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.17% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.90% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 91.13% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.20% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.08% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.90% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.53% | 89.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.20% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.09% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.26% | 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 wattersii |
| Ruta graveolens |
| PubChem | 85404396 |
| LOTUS | LTS0098863 |
| wikiData | Q105303420 |