[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
| Internal ID | d7641ce0-57b9-4563-9190-0ae2d31e6bb4 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C=CC(=O)O3)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C=CC(=O)O3)O)O)O |
| InChI | InChI=1S/C17H18O9/c1-8(18)23-7-12-14(20)15(21)16(22)17(26-12)24-10-4-2-9-3-5-13(19)25-11(9)6-10/h2-6,12,14-17,20-22H,7H2,1H3/t12-,14-,15+,16-,17-/m1/s1 |
| InChI Key | AWXXCGMRILXXHY-USACIQFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O9 |
| Molecular Weight | 366.30 g/mol |
| Exact Mass | 366.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5r6s-345-trihydroxy-6-2-oxochromen-7-yloxyoxan-2-ylmethyl-acetate.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate")
| 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 | 97.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.07% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.12% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.40% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.84% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.24% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.88% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 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.
| Sinacalia tangutica |
| PubChem | 102522439 |
| LOTUS | LTS0178752 |
| wikiData | Q104920365 |