[(2R,3S,4S,5S,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
| Internal ID | dd66a268-b6e1-4531-b93b-10cbeeaa63c5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | [(2R,3S,4S,5S,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)O |
| InChI | InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3/t18-,21-,23+,24+,25+/m1/s1 |
| InChI Key | JBEPAVBUODEETF-SNOHPSNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O13 |
| Molecular Weight | 532.40 g/mol |
| Exact Mass | 532.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5S,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/94a22780-86bb-11ee-8ccc-414931c1ca2c.jpg "2D Structure of [(2R,3S,4S,5S,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.35% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.45% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.49% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.24% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.52% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.12% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.24% | 86.92% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.74% | 83.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.48% | 80.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.34% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.13% | 97.28% |
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.
| Rumex acetosa |
| PubChem | 163028197 |
| LOTUS | LTS0135536 |
| wikiData | Q105124282 |