(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
| Internal ID | 2c7af335-b4e2-45e8-a800-c363e0ecec09 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(O2)C=C(C=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6+/t16-,18-,19+,20-,21+/m1/s1 |
| InChI Key | MEHCTOVFPFJFEW-CHVHLKOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5548d1f0-85b6-11ee-b809-e9a14422c0be.jpg "2D Structure of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.87% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.76% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.47% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.45% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.18% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.74% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.43% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.92% | 80.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.02% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.51% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.58% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
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.
| Butea monosperma |
| PubChem | 163190455 |
| LOTUS | LTS0060660 |
| wikiData | Q105162231 |