6-hydroxy-2-[[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one
| Internal ID | 71cb1992-7468-4f8a-a7e2-bcdbf353c324 |
| Taxonomy | Phenylpropanoids and polyketides > Aurone flavonoids |
| IUPAC Name | 6-hydroxy-2-[[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-14-5-9(1-4-12(14)24)6-15-17(25)11-3-2-10(23)7-13(11)29-15/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 |
| InChI Key | PAEWWLDNEFSNIG-QNDFHXLGSA-N |
| Popularity | 1 reference 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 6-hydroxy-2-[[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-1-benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee9b73e0-86f1-11ee-8d8b-43cab7b8d61c.jpg "2D Structure of 6-hydroxy-2-[[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]-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 | 99.42% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.09% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.17% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 93.92% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.99% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.24% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.59% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.83% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.09% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.87% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.65% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.23% | 95.83% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.87% | 80.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.03% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 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 | 162874926 |
| LOTUS | LTS0022938 |
| wikiData | Q105204485 |