1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone
| Internal ID | ddbb6902-4667-4317-b45d-c85b7d3695a4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1=C(C=C2C(C(OC2=C1)C(=C)COC3C(C(C(C(O3)CO)O)O)O)OC)O |
| SMILES (Isomeric) | CC(=O)C1=C(C=C2[C@@H]([C@H](OC2=C1)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O |
| InChI | InChI=1S/C20H26O10/c1-8(7-28-20-17(26)16(25)15(24)14(6-21)30-20)18-19(27-3)11-4-12(23)10(9(2)22)5-13(11)29-18/h4-5,14-21,23-26H,1,6-7H2,2-3H3/t14-,15-,16+,17-,18-,19+,20-/m1/s1 |
| InChI Key | SCYVAILUHNGMEE-NXZWVFBWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O10 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.30 |
| BDBM50379289 |
![2D Structure of 1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/0cbb50e0-872e-11ee-84dc-dbf8ad2785a8.jpg "2D Structure of 1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone")
| 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 | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.54% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.39% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.15% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.58% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.84% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.62% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.95% | 94.45% |
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.
| Aster koraiensis |
| PubChem | 57331845 |
| LOTUS | LTS0022897 |
| wikiData | Q105250509 |