3-[[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 7c9f7fe2-08d0-4603-b520-74fa4df0e7dd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3-[[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)O |
| InChI | InChI=1S/C36H42O24/c37-8-16-22(44)26(48)29(51)34(56-16)54-13-5-14(40)21-15(6-13)55-31(11-1-3-12(39)4-2-11)32(25(21)47)59-36-33(28(50)23(45)17(9-38)57-36)60-35-30(52)27(49)24(46)18(58-35)10-53-20(43)7-19(41)42/h1-6,16-18,22-24,26-30,33-40,44-46,48-52H,7-10H2,(H,41,42) |
| InChI Key | KGKJGDZZZVAQLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H42O24 |
| Molecular Weight | 858.70 g/mol |
| Exact Mass | 858.20660220 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of 3-[[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cdaa6900-8655-11ee-bde1-6fe806d291ab.jpg "2D Structure of 3-[[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 | 99.48% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.63% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.57% | 95.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.36% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.72% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.21% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.37% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.18% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.53% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.43% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.21% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.19% | 92.50% |
| CHEMBL3194 | P02766 | Transthyretin | 81.04% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.75% | 95.56% |
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.
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| There are no matching plants. |
| PubChem | 163058162 |
| LOTUS | LTS0207185 |
| wikiData | Q105140825 |