Showing entry for Methyl (1R,2R,3S,3Ar,8Bs)-3A-(1,3-Benzodioxol-5-Yl)-1,8B-Dihydroxy-6,8-Dimethoxy-3-Phenyl-2,3-Dihydro-1H-Cyclopenta[B][1]Benzofuran-2-Carboxylate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0031328
Compound NameMethyl (1R,2R,3S,3Ar,8Bs)-3A-(1,3-Benzodioxol-5-Yl)-1,8B-Dihydroxy-6,8-Dimethoxy-3-Phenyl-2,3-Dihydro-1H-Cyclopenta[B][1]Benzofuran-2-Carboxylate
Structure
FormulaC28H26O9
InchiKeySAGBWAVFZFVBBQ-GWNOIRNCSA-N
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(O)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2
InchiInChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1
IUPACmethyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Molecular Weight506.16
Pubchem Id390507
Chembl IdCHEMBL1986494
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 CHEMBL1986494
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
Q04206 BXGT012754 Transcription factor p65 reviewed Transcription factor RELA ED50 '=' 3 uM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00132 Scarlet bean Phaseolus coccineus Pulses
BXGF00300 Chayote Sechium edule Gourds
BXGF01582 Pinus yunnanensis Pinus yunnanensis Others
BXGF02627 Erophaca baetica subsp. baetica Erophaca baetica subsp. baetica Others
BXGF02935 Duguetia chrysocarpa Duguetia chrysocarpa Others
BXGF03203 Senecio asper Senecio asper Others
BXGF03591 Ammodendron karelinii Ammodendron karelinii Others
BXGF04452 Citrus japonica Citrus japonica Medicinal Plant
BXGF05326 Aglaia perviridis Aglaia perviridis Human Edible Plant
BXGF05679 Aglaia dasyclada Aglaia dasyclada Others
BXGF05920 Pyrola media Pyrola media Others
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