1-[2,4-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
| Internal ID | 78143a6d-b710-4356-8075-2d20ae3a87dc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 1-[2,4-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| SMILES (Canonical) | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21+/m1/s1 |
| InChI Key | IOUVKUPGCMBWBT-RQXATKFSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.20 |
| BDBM50409197 |
![2D Structure of 1-[2,4-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b5cebb90-8589-11ee-b836-93b70a9bbad0.jpg "2D Structure of 1-[2,4-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1770047 | Q9NY91 | Low affinity sodium-glucose cotransporter |
16 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.90% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.46% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.02% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.08% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.06% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.53% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.50% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.39% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.91% | 95.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.69% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.66% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
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.
| Eucalyptus globulus |
| Kalmia procumbens |
| PubChem | 70687204 |
| LOTUS | LTS0045159 |
| wikiData | Q105116908 |