4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
| Internal ID | cb340ac1-44d2-4401-9969-48cb8456f523 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)O)CCCO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)CCCO |
| InChI | InChI=1S/C19H22O6/c1-24-17-8-11(3-2-6-20)7-13-14(10-21)18(25-19(13)17)12-4-5-15(22)16(23)9-12/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1 |
| InChI Key | BRXZKNYGADMTLG-KBXCAEBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1cdba1f0-8129-11ee-bab8-b920c16b5f4a.jpg "2D Structure of 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol")
| 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 | 98.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.39% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.72% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.11% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.78% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.65% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.63% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 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.
| Taxus mairei |
| PubChem | 163187620 |
| LOTUS | LTS0246066 |
| wikiData | Q104945083 |