Showing entry for Quercetin 3-O-Neohesperidoside


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0020001
Compound NameQuercetin 3-O-Neohesperidoside
Structure
FormulaC27H30O16
InchiKeyFYBMGZSDYDNBFX-KLUVJTJFSA-N
SMILESOC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InchiInChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1
IUPAC3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Molecular Weight610.15
Pubchem Id5748416
Chembl IdCHEMBL499824
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
CHEMBL CHEMBL499824
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
Q05117 BXGT012807 Tartrate-resistant acid phosphatase type 5 reviewed - Acp5 Inhibition '=' 259 %
P07943 BXGT006700 Aldo-keto reductase family 1 member B1 reviewed - Akr1b1 IC50 '=' 18000 nM
Q05117 BXGT012807 Tartrate-resistant acid phosphatase type 5 reviewed - Acp5 Inhibition '=' 100 %
Q05117 BXGT012807 Tartrate-resistant acid phosphatase type 5 reviewed - Acp5 Inhibition '=' 127 %
Q05117 BXGT012807 Tartrate-resistant acid phosphatase type 5 reviewed - Acp5 Inhibition '=' 204 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00522 Narrowleaf cattail Typha angustifolia Vegetables
BXGF03325 Hyperbaena columbica Hyperbaena columbica Others
BXGF04222 Viburnum grandifolium Viburnum grandifolium Others
BXGF04600 Typha orientalis Typha orientalis Medicinal Plant
BXGF04712 Prunus mume Prunus mume Medicinal Plant
BXGF05076 Anemone narcissiflora Anemone narcissiflora Medicinal Plant
BXGF06170 Asclepias curassavica Asclepias curassavica Medicinal Plant
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease