(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-8-one
| Internal ID | 5cbd4664-0cb4-43cc-a932-8db89a470409 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | (2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C=CC(=O)OC4=CC(=C3O2)OC)CO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H](OC3=C4C=CC(=O)OC4=CC(=C3O2)OC)CO |
| InChI | InChI=1S/C21H20O9/c1-25-13-6-10(7-14(26-2)18(13)24)19-16(9-22)29-20-11-4-5-17(23)28-12(11)8-15(27-3)21(20)30-19/h4-8,16,19,22,24H,9H2,1-3H3/t16-,19+/m0/s1 |
| InChI Key | ITFXDKZROOJSKV-QFBILLFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/e3eddfb0-85ba-11ee-ad8b-17267218653c.jpg "2D Structure of (2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[2,3-h][1,4]benzodioxin-8-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.42% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.42% | 86.92% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.08% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.29% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.77% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.68% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
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.
| Vernicia fordii |
| PubChem | 154496132 |
| LOTUS | LTS0018772 |
| wikiData | Q105120018 |