Showing entry for Clematochinenoside A


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0044749
Compound NameClematochinenoside A
Structure
FormulaC104H162O57
InchiKeyFLILBXBCHAHNMP-PPJOBGPXSA-N
SMILESOC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O
InchiInChI=1S/C104H162O57/c1-36-56(113)65(122)73(130)89(143-36)155-80-47(29-107)148-87(77(134)70(80)127)140-32-49-61(118)68(125)76(133)93(152-49)161-98(137)104-23-21-99(4,5)26-41(104)40-13-15-53-100(6)19-18-54(101(7,35-109)52(100)17-20-103(53,9)102(40,8)22-24-
IUPAC[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4
Molecular Weight2322.98
Pubchem Id49799224
Chembl IdCHEMBL1171251
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 50322754
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 BXGT008837 Prostaglandin G/H synthase 1 reviewed Enzyme PTGS1 - 7800 - -
reviewed BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 - 6700 - -
CHEMBL CHEMBL1171251
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
P35354 BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 IC50 '=' 6700 nM
P23219 BXGT008837 Prostaglandin G/H synthase 1 reviewed Enzyme PTGS1 IC50 '=' 7800 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05681 Clematis chinensis Clematis chinensis 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