(2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
| Internal ID | 2b524865-4acf-4088-ba2d-48e94623c268 |
| Taxonomy | Lignans, neolignans and related compounds > Coumarinolignans |
| IUPAC Name | (2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)OC |
| InChI | InChI=1S/C21H20O8/c1-24-13-6-4-11(8-14(13)25-2)18-16(10-22)27-21-19-12(5-7-17(23)28-19)9-15(26-3)20(21)29-18/h4-9,16,18,22H,10H2,1-3H3/t16-,18-/m1/s1 |
| InChI Key | YJINBIPHZOTKQM-SJLPKXTDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/704d59c0-8830-11ee-82fd-3124e7c3d1fb.jpg "2D Structure of (2R,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one")
| 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 | 95.35% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.33% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.35% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.36% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
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 | 162895008 |
| LOTUS | LTS0229519 |
| wikiData | Q105349287 |