(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
| Internal ID | af83a773-c754-46be-b918-59ac3bccea7e |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)NCCC4=CC=C(C=C4)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)NCCC4=CC=C(C=C4)O |
| InChI | InChI=1S/C28H29NO7/c1-34-24-15-19(6-9-23(24)32)27-22(16-30)21-13-18(14-25(35-2)28(21)36-27)5-10-26(33)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,22,27,30-32H,11-12,16H2,1-2H3,(H,29,33)/b10-5+/t22-,27+/m1/s1 |
| InChI Key | ICUAPJINGJGHPQ-KMPIGTRJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H29NO7 |
| Molecular Weight | 491.50 g/mol |
| Exact Mass | 491.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/47cdc8c0-81f9-11ee-9cdc-1f4e6f88cb47.jpg "2D Structure of (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide")
| 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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.92% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.22% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.70% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.50% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.85% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.20% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.93% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.91% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.38% | 89.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.92% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.40% | 99.35% |
| CHEMBL3194 | P02766 | Transthyretin | 81.35% | 90.71% |
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.
| Hibiscus cannabinus |
| PubChem | 101204054 |
| LOTUS | LTS0139272 |
| wikiData | Q105111169 |