Methyl 7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
| Internal ID | e39f9261-74ae-46b0-b019-a6d8647a6d36 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | methyl 7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2CC3(OC(C(C2O)O3)COC(=O)C=CC4=CC(=C(C=C4)O)O)C(=O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC2CC3(OC(C(C2O)O3)COC(=O)C=CC4=CC(=C(C=C4)O)O)C(=O)OC)O |
| InChI | InChI=1S/C28H28O13/c1-36-20-12-16(4-8-18(20)30)6-10-24(33)39-21-13-28(27(35)37-2)40-22(26(41-28)25(21)34)14-38-23(32)9-5-15-3-7-17(29)19(31)11-15/h3-12,21-22,25-26,29-31,34H,13-14H2,1-2H3 |
| InChI Key | YEMWKQFIGUCZFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O13 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of Methyl 7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6bf27840-87df-11ee-9519-7d09450a00ec.jpg "2D Structure of Methyl 7-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate")
| 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 | 99.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.99% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.72% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.89% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.04% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.84% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.10% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 83.60% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.47% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.69% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.31% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.14% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
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.
| Erigeron canadensis |
| PubChem | 75165911 |
| LOTUS | LTS0085410 |
| wikiData | Q105347314 |