Quercetin 3-sophoroside-7-glucoside
Internal ID | 698e3878-b716-4981-ae80-f6ce53a0befe |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
SMILES (Canonical) | C1=CC(=C(C=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)CO)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O[C@H]6[C@@H](C([C@@H](C(O6)CO)O)O)O)O)O |
InChI | InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15?,16?,17?,19-,20-,21-,23+,24?,25?,26?,27-,30?,31-,32+,33+/m1/s1 |
InChI Key | MSUZWPXKWROYDK-OJMLKILZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H40O22 |
Molecular Weight | 788.70 g/mol |
Exact Mass | 788.20112290 g/mol |
Topological Polar Surface Area (TPSA) | 365.00 Ų |
XlogP | -3.00 |
LMPK12112118 |
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 | 99.61% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.48% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.08% | 89.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.10% | 99.15% |
CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.90% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.74% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.72% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.54% | 86.92% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.68% | 95.78% |
CHEMBL3194 | P02766 | Transthyretin | 84.76% | 90.71% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.56% | 95.64% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.31% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.54% | 96.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.23% | 96.21% |
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.
Brassica napus |
Lathyrus sylvestris |
Nasturtium officinale |
Ranunculus aquatilis var. diffusus |
Ranunculus peltatus |
PubChem | 44259167 |
LOTUS | LTS0146664 |
wikiData | Q104392840 |