Showing entry for Echinacoside


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0022781
Compound NameEchinacoside
Structure
FormulaC35H46O20
InchiKeyFSBUXLDOLNLABB-ZBMJVRRDSA-N
SMILESOC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InchiInChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,
IUPAC[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight786.26
Pubchem Id44429857
Chembl IdCHEMBL393090
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 CHEMBL393090
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
P12527 BXGT007824 Arachidonate 5-lipoxygenase reviewed - Alox5 Inhibition '=' 0 %
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Inhibition '=' 17 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00979 Cistanche deserticola Cistanche deserticola Medicinal Plant
BXGF01184 Buddleja officinalis Buddleja officinalis Medicinal Plant
BXGF01969 Echium plantagineum Echium plantagineum Medicinal Plant
BXGF03612 Symphytum officinale Symphytum officinale Medicinal Plant
BXGF05669 Marrubium velutinum Marrubium velutinum Medicinal Plant
BXGF05756 Cistanche tubulosa Cistanche tubulosa Medicinal Plant
BXGF06303 Symphytum tuberosum Symphytum tuberosum 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