Showing entry for lithospermate B


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0028599
Compound Namelithospermate B
Structure
FormulaC36H30O16.Mg
InchiKeyANUBYMNVOPVATP-LKYMKJHQSA-L
SMILESO=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])[C@H](O2)c1ccc(c(c1)O)O)O.[Mg+2]
InchiInChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10-
IUPACmagnesium;4-[(2R)-2-carboxy-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3-hydroxy-4-oxidophenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxyethyl]-2-hydroxyphenolate
Molecular Weight716.14
Pubchem Id6918234
Chembl IdCHEMBL39993
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 CHEMBL39993
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
Q72547 BXGT016709 Reverse transcriptase/RNaseH unreviewed - pol Inhibition '=' 18 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00111 Cornmint Mentha arvensis Herbs and Spices
BXGF01716 Mentha canadensis Mentha canadensis Medicinal Plant
BXGF05526 Salvia miltiorrhiza Salvia miltiorrhiza 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