Showing entry for nicotinic acid (1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetoxy-5,7-bis-benzoyloxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-4-yl ester


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0020315
Compound Namenicotinic acid (1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetoxy-5,7-bis-benzoyloxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-4-yl ester
Structure
FormulaC39H41NO11
InchiKeyBQVGZDYZYXCBOZ-IPGGTLSNSA-N
SMILESCC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H](C[C@H]3C)OC(=O)c1cccnc1)OC2(C)C
InchiInChI=1S/C39H41NO11/c1-22-20-28(48-36(45)27-18-13-19-40-21-27)31(49-34(43)25-14-9-7-10-15-25)38(6)33(50-35(44)26-16-11-8-12-17-26)30(46-23(2)41)29-32(47-24(3)42)39(22,38)51-37(29,4)5/h7-19,21-22,28-33H,20H2,1-6H3/t22-,28+,29-,30+,31+,32-,33+,38+,39-/m1/s1
IUPAC
Molecular Weight699.27
Pubchem Id10887010
Chembl IdCHEMBL411882
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 50221853
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 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 7720 - - -
CHEMBL CHEMBL411882
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
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Ki '=' 7762 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Ki '=' 7720 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Imax '=' 92 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF02922 Stemona tuberosa Stemona tuberosa Human Edible Plant
BXGF04981 Bupleurum falcatum Bupleurum falcatum Medicinal Plant
BXGF05120 Rheum maximowiczii Rheum maximowiczii Medicinal Plant
BXGF05264 Magnolia officinalis Magnolia officinalis 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