2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
| Internal ID | 5d9e2d4c-d42e-4bbf-b034-df08174ed486 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,4S,5S)-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=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/t15?,18-,19+,20?,21-/m1/s1 |
| InChI Key | ZZERRGHHDDWLEN-VVWFOWEGSA-N |
| Popularity | 1 reference 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 | 0.40 |
| There are no found synonyms. |
![2D Structure of 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c5cb9020-86b1-11ee-87f4-45aa8d0f0387.jpg "2D Structure of 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,4S,5S)-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 | 99.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.35% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 92.33% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.82% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.40% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.25% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.89% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.48% | 80.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.55% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.40% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.63% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
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.
| Ipomoea nil |
| PubChem | 42607764 |
| LOTUS | LTS0221936 |
| wikiData | Q105386748 |