(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
| Internal ID | b4afb203-e80e-485f-bf90-6e541e255d0d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-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(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/2\C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4+/t15-,18-,19+,20-,21+/m1/s1 |
| InChI Key | AMJCTDBATIKENQ-HKSUUBLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-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/2023/11/80431290-8604-11ee-97e9-5bf4eeaf6662.jpg "2D Structure of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.41% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.13% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.27% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.03% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 87.68% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.31% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.60% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.32% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.60% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.46% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
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.
| Zinnia elegans |
| PubChem | 163187820 |
| LOTUS | LTS0270353 |
| wikiData | Q104914661 |