(2S)-2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
| Internal ID | c41977d3-3e19-44fc-ab43-50b5b4715876 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | (2S)-2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-[(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(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C[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/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)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 | MWYRZWOULAZZHR-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 | 0.40 |
| There are no found synonyms. |
![2D Structure of (2S)-2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-[(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/2023/11/290ac220-862a-11ee-ba75-370d051dcfed.jpg "2D Structure of (2S)-2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-[(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 | 99.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.69% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.09% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.19% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.51% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.46% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.86% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.26% | 86.92% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.23% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.34% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.70% | 95.93% |
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.
| Ceanothus americanus |
| PubChem | 162955085 |
| LOTUS | LTS0056954 |
| wikiData | Q105173890 |