Showing entry for 4-Hydroxy-trans-cinnamic acid (1S)-3beta-isopropyl-4beta-(beta-D-glucopyranosyloxy)-5,8abeta-dimethyl-8beta-hydroxy-1,2,3,4,4aalpha,7,8,8a-octahydronaphthalene-1beta-yl ester


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0026846
Compound Name4-Hydroxy-trans-cinnamic acid (1S)-3beta-isopropyl-4beta-(beta-D-glucopyranosyloxy)-5,8abeta-dimethyl-8beta-hydroxy-1,2,3,4,4aalpha,7,8,8a-octahydronaphthalene-1beta-yl ester
Structure
FormulaC30H42O10
InchiKeyFYIRTYWAWSCPCM-RQDXIEOQSA-N
SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](C[C@@H]([C@@]3([C@@H]2C(=CC[C@H]3O)C)C)OC(=O)/C=C/c2ccc(cc2)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InchiInChI=1S/C30H42O10/c1-15(2)19-13-22(39-23(34)12-8-17-6-9-18(32)10-7-17)30(4)21(33)11-5-16(3)24(30)28(19)40-29-27(37)26(36)25(35)20(14-31)38-29/h5-10,12,15,19-22,24-29,31-33,35-37H,11,13-14H2,1-4H3/b12-8+/t19-,20+,21+,22-,24+,25+,26-,27+,28+,29-,30+/m0/s1
IUPAC[(1S,3S,4R,4aS,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Weight562.28
Pubchem Id57333878
Chembl IdCHEMBL2011643
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 50379291
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
reviewed BXGT006700 Aldo-keto reductase family 1 member B1 reviewed Akr1b1 - >30000 - -
CHEMBL CHEMBL2011643
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
P07943 BXGT006700 Aldo-keto reductase family 1 member B1 reviewed - Akr1b1 IC50 '>' 30000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF03693 Aster koraiensis Aster koraiensis 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