Showing entry for Clematernoside C


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0044755
Compound NameClematernoside C
Structure
FormulaC86H132O42
InchiKeyLMPGKAHRTFPCEF-YVHWDHLRSA-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](C3(C)C)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)O[
InchiInChI=1S/C86H132O42/c1-33-50(93)56(99)62(105)74(115-33)124-67-42(28-88)118-72(64(107)59(67)102)113-31-44-54(97)57(100)63(106)76(121-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)122-78-70(52(9
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,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(
Molecular Weight1836.82
Pubchem Id49799231
Chembl IdCHEMBL1171258
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 50322761
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 - 7600 - -
reviewed BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 - 8800 - -
CHEMBL CHEMBL1171258
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
P23219 BXGT008837 Prostaglandin G/H synthase 1 reviewed Enzyme PTGS1 IC50 '=' 7600 nM
P35354 BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 IC50 '=' 8800 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