Showing entry for Benzoic acid (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetoxy-6-acetoxymethyl-2,10,10-trimethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0039058
Compound NameBenzoic acid (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetoxy-6-acetoxymethyl-2,10,10-trimethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester
Structure
FormulaC30H38O11
InchiKeyPBBYYGCXAHKQFJ-YLMNRMNTSA-N
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C
InchiInChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1
IUPAC
Molecular Weight574.24
Pubchem Id14414924
Chembl IdCHEMBL364252
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 50169030
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 2360 - - -
CHEMBL CHEMBL364252
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 Imax '=' 80 %
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Ki '=' 2360 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Ki '=' 2344 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF02906 Garcinia conrauana Garcinia conrauana Human Edible Plant
BXGF03141 Achyranthes aspera Achyranthes aspera Medicinal Plant
BXGF03237 Morus macroura Morus macroura Medicinal Plant
BXGF03330 Sesbania grandiflora Sesbania grandiflora Medicinal Plant
BXGF03422 Rhizophora mangle Rhizophora mangle Medicinal Plant
BXGF03434 Raphanus raphanistrum Raphanus raphanistrum Medicinal Plant
BXGF03460 Microtropis japonica Microtropis japonica Others
BXGF03510 Phebalium bilobum Phebalium bilobum Others
BXGF03533 Neopringlea integrifolia Neopringlea integrifolia Others
BXGF03648 Schisandra sphaerandra Schisandra sphaerandra Medicinal Plant
BXGF05035 Salix alba Salix alba Medicinal Plant
BXGF05561 Drimia fugax Drimia fugax Others
BXGF05647 Betula davurica Betula davurica 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