3-[2-(1,3-Benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
| Internal ID | 18a328fa-b864-4145-97b6-713395970979 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 3-[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC4=C(C=C3)OCO4)C=CC=O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2CO)C3=CC4=C(C=C3)OCO4)C=CC=O |
| InChI | InChI=1S/C20H18O6/c1-23-18-8-12(3-2-6-21)7-14-15(10-22)19(26-20(14)18)13-4-5-16-17(9-13)25-11-24-16/h2-9,15,19,22H,10-11H2,1H3 |
| InChI Key | WMSOKIAFJYVUKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-13-benzodioxol-5-yl-3-hydroxymethyl-7-methoxy-23-dihydro-1-benzofuran-5-ylprop-2-enal.jpg "2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.44% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.26% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.18% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.04% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.90% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.36% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.15% | 82.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.68% | 97.14% |
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.
| Hyoscyamus niger |
| PubChem | 162885954 |
| LOTUS | LTS0193463 |
| wikiData | Q105308825 |