Showing entry for Tetrodotoxin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0049369
Compound NameTetrodotoxin
Structure
FormulaC11H17N3O8
InchiKeyCFMYXEVWODSLAX-QOZOJKKESA-N
SMILESOC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@@H]2O)([C@@H]3O)NC(=N)N[C@@H]1O)O
InchiInChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
IUPAC
Molecular Weight319.1
Pubchem Id11174599
Chembl IdCHEMBL507974
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 9SR
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
D0E0C2 BXGT002677 Sodium channel protein PaFPC1 reviewed - - - - -
Q15858 BXGT013610 Sodium channel protein type 9 subunit alpha reviewed SCN9A Ion channel - - - -
Binding DB 50344821
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 BXGT019913 Sodium channel protein type 2 subunit alpha reviewed Ion channel SCN2A - <30 - -
reviewed BXGT021811 Sodium channel protein type 8 subunit alpha reviewed Ion channel SCN8A - <30 - -
reviewed BXGT021248 Sodium channel protein type 3 subunit alpha reviewed Ion channel SCN3A - <30 - -
reviewed BXGT021712 Sodium channel protein type 11 subunit alpha reviewed Ion channel SCN11A - <30 - -
reviewed BXGT009838 Sodium channel protein type 1 subunit alpha reviewed Ion channel SCN1A - <30 - -
reviewed BXGT009839 Sodium channel protein type 4 subunit alpha reviewed Ion channel SCN4A - <30 - -
reviewed BXGT013610 Sodium channel protein type 9 subunit alpha reviewed Ion channel SCN9A - <30 - -
reviewed BXGT013610 Sodium channel protein type 9 subunit alpha reviewed Ion channel SCN9A - 6 - -
reviewed BXGT006261 Sodium channel protein type 2 subunit alpha reviewed Scn2a - 14 - -
reviewed BXGT006261 Sodium channel protein type 2 subunit alpha reviewed Scn2a - 4 - -
reviewed BXGT022309 Sodium channel protein type 10 subunit alpha reviewed Ion channel SCN10A - >30 - -
reviewed BXGT013478 Sodium channel protein type 5 subunit alpha reviewed Ion channel SCN5A - >30 - -
CHEMBL CHEMBL507974
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
Q9UI33 BXGT021712 Sodium channel protein type 11 subunit alpha reviewed Ion channel SCN11A IC50 '<' 30 nM
P04775 BXGT006261 Sodium channel protein type 2 subunit alpha reviewed - Scn2a IC50 '=' 10 nM
Q9UQD0 BXGT021811 Sodium channel protein type 8 subunit alpha reviewed Ion channel SCN8A Inhibition - - -
Q14524 BXGT013478 Sodium channel protein type 5 subunit alpha reviewed Ion channel SCN5A IC50 '>' 30 nM
Q14524 BXGT013478 Sodium channel protein type 5 subunit alpha reviewed Ion channel SCN5A Inhibition '=' 87 %
Q15858 BXGT013610 Sodium channel protein type 9 subunit alpha reviewed Ion channel SCN9A IC50 '<' 30 nM
Q9NY46 BXGT021248 Sodium channel protein type 3 subunit alpha reviewed Ion channel SCN3A IC50 '<' 30 nM
P04775 BXGT006261 Sodium channel protein type 2 subunit alpha reviewed - Scn2a IC50 '=' 14 nM
Q99250 BXGT019913 Sodium channel protein type 2 subunit alpha reviewed Ion channel SCN2A IC50 '<' 30 nM
D0E0C1 BXGT002676 Sodium channel protein unreviewed - Inhibition - - -
Q14524 BXGT013478 Sodium channel protein type 5 subunit alpha reviewed Ion channel SCN5A Inhibition '=' 79 %
Q9UQD0 BXGT021811 Sodium channel protein type 8 subunit alpha reviewed Ion channel SCN8A IC50 '<' 30 nM
Q15858 BXGT013610 Sodium channel protein type 9 subunit alpha reviewed Ion channel SCN9A IC50 '=' 6 nM
Q62968 BXGT016052 Sodium channel protein type 10 subunit alpha reviewed - Scn10a IC50 '>' 50000 nM
Q99250 BXGT019913 Sodium channel protein type 2 subunit alpha reviewed Ion channel SCN2A Activity '=' 14 %
Q9Y5Y9 BXGT022309 Sodium channel protein type 10 subunit alpha reviewed Ion channel SCN10A IC50 '>' 30 nM
P04775 BXGT006261 Sodium channel protein type 2 subunit alpha reviewed - Scn2a IC50 '=' 4 nM
P35499 BXGT009839 Sodium channel protein type 4 subunit alpha reviewed Ion channel SCN4A IC50 '<' 30 nM
P35498 BXGT009838 Sodium channel protein type 1 subunit alpha reviewed Ion channel SCN1A IC50 '<' 30 nM
P15389 BXGT008118 Sodium channel protein type 5 subunit alpha reviewed - Scn5a IC50 '=' 2000 nM
P35499 BXGT009839 Sodium channel protein type 4 subunit alpha reviewed Ion channel SCN4A IC50 '=' 25 nM
Q15858 BXGT013610 Sodium channel protein type 9 subunit alpha reviewed Ion channel SCN9A Inhibition - - -
Q99250 BXGT019913 Sodium channel protein type 2 subunit alpha reviewed Ion channel SCN2A Activity '=' 22 %
P08104 BXGT006726 Sodium channel protein type 3 subunit alpha reviewed - Scn3a IC50 '=' 15 nM
Q15858 BXGT013610 Sodium channel protein type 9 subunit alpha reviewed Ion channel SCN9A IC50 '=' 25 nM
O88457 BXGT005273 Sodium channel protein type 11 subunit alpha reviewed - Scn11a IC50 '=' 1000 nM
Q99250 BXGT019913 Sodium channel protein type 2 subunit alpha reviewed Ion channel SCN2A Activity '=' 24 %
Q14524 BXGT013478 Sodium channel protein type 5 subunit alpha reviewed Ion channel SCN5A Inhibition '>' 95 %
Q9WTU3 BXGT021932 Sodium channel protein type 8 subunit alpha reviewed - Scn8a IC50 '=' 6 nM
P04774 BXGT006260 Sodium channel protein type 1 subunit alpha reviewed - Scn1a IC50 '=' 10 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01891 Neopicrorhiza scrophulariiflora Neopicrorhiza scrophulariiflora Others
BXGF02874 Tadehagi triquetrum Tadehagi triquetrum 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