(3S)-4-[[(2S,3R,4R,5S,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
| Internal ID | 27a451ce-430c-4a15-9f74-fb79474e12b9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | (3S)-4-[[(2S,3R,4R,5S,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | C1C2=C(C=C(C=C2OC(=C1OC3C(C(C(C(O3)COC(=O)C(CC(=O)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O)O |
| SMILES (Isomeric) | C1C2=C(C=C(C=C2OC(=C1O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)COC(=O)[C@H](CC(=O)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O)O |
| InChI | InChI=1S/C25H26O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(35)21(34)20(33)18(40-25)8-37-24(36)15(30)7-19(31)32/h1-5,15,18,20-22,25-30,33-35H,6-8H2,(H,31,32)/t15-,18-,20-,21+,22-,25-/m0/s1 |
| InChI Key | PKDXSAYEEUIXQI-JJWFNQQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O15 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.12717012 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (3S)-4-[[(2S,3R,4R,5S,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fdda0160-8241-11ee-8a7b-bfa774d12353.jpg "2D Structure of (3S)-4-[[(2S,3R,4R,5S,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid")
| 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 | 99.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.56% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.36% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.73% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.71% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.27% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.09% | 98.75% |
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.
| Dianthus caryophyllus |
| PubChem | 162912878 |
| LOTUS | LTS0212086 |
| wikiData | Q105210358 |