3-[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
| Internal ID | f0a4181c-3377-4411-8951-8ce602f44e7b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)CC(=O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)CC(=O)O |
| InChI | InChI=1S/C24H22O14/c1-8-21(37-16(31)7-15(29)30)19(33)20(34)24(35-8)38-23-18(32)17-13(28)5-10(25)6-14(17)36-22(23)9-2-3-11(26)12(27)4-9/h2-6,8,19-21,24-28,33-34H,7H2,1H3,(H,29,30) |
| InChI Key | QDSMZEFEPNUCQR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O14 |
| Molecular Weight | 534.40 g/mol |
| Exact Mass | 534.10095537 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 3-[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3ef0a6b0-85f4-11ee-8cb0-cbbd2de9fba4.jpg "2D Structure of 3-[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic 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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.03% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.36% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.01% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.85% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.24% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.36% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.91% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.83% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.64% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.89% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 81.76% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.48% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.69% | 91.19% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.56% | 94.42% |
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.
| Ribes alpinum |
| PubChem | 74978232 |
| LOTUS | LTS0044373 |
| wikiData | Q105218950 |