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General Compound Information
BXGC IdBXGC0045769
Compound Namen.a
Structure
FormulaC39H32O13
InchiKeyXLRROJNLELUHOS-FTJBIWNASA-N
SMILESO=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccccc1
InchiInChI=1S/C39H32O13/c40-25-12-6-23(7-13-25)9-17-34(45)52-38-36(46)32(21-48-33(44)16-8-22-4-2-1-3-5-22)51-39(37(38)47)49-27-18-28(42)35-29(43)20-30(50-31(35)19-27)24-10-14-26(41)15-11-24/h1-20,32,36-42,46-47H,21H2/b16-8+,17-9+/t32-,36-,37-,38+,39-/m1/s1
IUPAC
Molecular Weight708.18
Pubchem Id44429741
Chembl IdCHEMBL390638
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 CHEMBL390638
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
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Inhibition '=' 20 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05669 Marrubium velutinum Marrubium velutinum 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