(E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
| Internal ID | 91750a41-614f-4432-9a5f-67c5df9598ed |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | (E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC(=C3)C=CC(=O)NCCC4=CC=C(C=C4)O)CO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)/C=C/C(=O)NCCC4=CC=C(C=C4)O)CO |
| InChI | InChI=1S/C28H29NO8/c1-34-23-14-19(15-24(35-2)27(23)33)28-25(16-30)36-22-13-18(5-9-21(22)37-28)6-10-26(32)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,25,28,30-31,33H,11-12,16H2,1-2H3,(H,29,32)/b10-6+/t25-,28-/m0/s1 |
| InChI Key | IGDCFSHZJNAISI-BJIGRTNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H29NO8 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/a6fab610-85fc-11ee-a26f-97dde7894abd.jpg "2D Structure of (E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-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 | 99.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.74% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.63% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.72% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.94% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.66% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.60% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.45% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.11% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.90% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.12% | 89.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.56% | 96.67% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.43% | 89.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.81% | 92.62% |
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.
| Mitrephora tomentosa |
| PubChem | 163185574 |
| LOTUS | LTS0104450 |
| wikiData | Q105112538 |