(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9-methyl-2,3,8,11-tetrahydropyrano[2,3-g][1]benzoxepin-4-one
| Internal ID | af7d4468-2c4c-4331-8d4d-81ea476a3d9e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9-methyl-2,3,8,11-tetrahydropyrano[2,3-g][1]benzoxepin-4-one |
| SMILES (Canonical) | CC1=CCC2=C(C=C(C3=C2OC(C(C3=O)O)C4=CC(=C(C=C4)O)O)O)OC1 |
| SMILES (Isomeric) | CC1=CCC2=C(C=C(C3=C2O[C@H]([C@H](C3=O)O)C4=CC(=C(C=C4)O)O)O)OC1 |
| InChI | InChI=1S/C20H18O7/c1-9-2-4-11-15(26-8-9)7-14(23)16-17(24)18(25)19(27-20(11)16)10-3-5-12(21)13(22)6-10/h2-3,5-7,18-19,21-23,25H,4,8H2,1H3/t18-,19-/m0/s1 |
| InChI Key | GAIGVUUMNWDLLV-OALUTQOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9-methyl-2,3,8,11-tetrahydropyrano[2,3-g][1]benzoxepin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6f225ec0-8795-11ee-b67c-b5e8eb61b464.jpg "2D Structure of (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9-methyl-2,3,8,11-tetrahydropyrano[2,3-g][1]benzoxepin-4-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 | 97.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.33% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.69% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.63% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.51% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.75% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.83% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.18% | 99.15% |
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.
| Wyethia angustifolia |
| PubChem | 162967682 |
| LOTUS | LTS0233577 |
| wikiData | Q105005413 |