TETRODOTOXIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 3KUM2721U9

Structure

InChI Key CFMYXEVWODSLAX-QOZOJKKESA-N
Smiles NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChI
InChI=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

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N3O8
Molecular Weight 319.27
AlogP -5.52
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 1.0
Polar Surface Area 190.25
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 2.3-36 1.8 - 79-87
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.3-36 - - 31.5-87
Mus musculus
1.9-2.1 - - - -
Rattus norvegicus
- 4-14 1.8 - 64-100

Cross References

Resources Reference
ChEMBL CHEMBL507974
FDA SRS 3KUM2721U9
Guide to Pharmacology 2616
PDB 9SR
PubChem 11174599
SureChEMBL SCHEMBL6406675
ZINC ZINC000013780673
CONTENTS