(2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
| Internal ID | 93e87cac-7a99-4f1f-811f-f3a8f194c2a1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | (2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| SMILES (Canonical) | C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C[C@]2(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21+/m1/s1 |
| InChI Key | KJIWCKSQHHNTTL-HPCBLLCTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O11 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,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/b6991cb0-8550-11ee-8142-9b37b2c4b1f6.jpg "2D Structure of (2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,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 | 99.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.91% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.65% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.23% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.31% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.11% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.03% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.82% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.73% | 90.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.33% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.47% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.84% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.28% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.28% | 95.93% |
| CHEMBL3194 | P02766 | Transthyretin | 80.67% | 90.71% |
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.
| Medicago truncatula |
| PubChem | 38345959 |
| LOTUS | LTS0152464 |
| wikiData | Q105141850 |