7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromen-2-one
| Internal ID | c4fb3611-8966-4920-b089-b5e0ed5c60c2 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromen-2-one |
| SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C=CC(=O)OC4=C3)O)O)O)O)O)(CO)O |
| SMILES (Isomeric) | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C=CC(=O)OC4=C3)O)O)O)O)O)(CO)O |
| InChI | InChI=1S/C20H24O13/c21-6-20(28)7-30-19(17(20)27)29-5-12-14(24)15(25)16(26)18(33-12)31-8-3-10(22)9-1-2-13(23)32-11(9)4-8/h1-4,12,14-19,21-22,24-28H,5-7H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 |
| InChI Key | QHSHXBWXONFTDM-ZITSYKRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O13 |
| Molecular Weight | 472.40 g/mol |
| Exact Mass | 472.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/402abac0-8631-11ee-8791-f5e387c84335.jpg "2D Structure of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxychromen-2-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 | 99.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.59% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.36% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.20% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.18% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.14% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.84% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.99% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.11% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.77% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.61% | 97.36% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.11% | 95.83% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.84% | 93.18% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.83% | 83.57% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.34% | 80.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.24% | 92.94% |
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.
| Morus alba |
| Morus nigra |
| PubChem | 102422543 |
| LOTUS | LTS0200602 |
| wikiData | Q105221130 |