3-[2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
| Internal ID | 77ea7cf9-d7e2-4c55-a2a4-5e7881c85acd |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)C=CC(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)C=CC(=O)O |
| InChI | InChI=1S/C21H22O8/c1-26-15-8-12(9-16(27-2)19(15)25)20-14(10-22)13-6-11(4-5-18(23)24)7-17(28-3)21(13)29-20/h4-9,14,20,22,25H,10H2,1-3H3,(H,23,24) |
| InChI Key | MXADFNHTWMJYES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 3-[2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3c0e8550-85d9-11ee-a119-73114883fb81.jpg "2D Structure of 3-[2-(4-Hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.20% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.04% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.13% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.49% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.45% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.42% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 81.82% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
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.
| Selaginella moellendorffii |
| PubChem | 162953889 |
| LOTUS | LTS0092231 |
| wikiData | Q105173938 |