Tìm theo
Tetrodotoxin
poisons, sodium channel blockers
Thuốc Gốc
Small Molecule
CAS: 4368-28-9
CTHH: C11H17N3O8
PTK: 319.268
An aminoperhydroquinazoline poison found mainly in the liver and ovaries of fishes in the order tetraodontiformes, which are eaten. The toxin causes paresthesia and paralysis through interference with neuromuscular conduction. Tetrodotoxin is being investigated by Wex Pharmaceuticals for the treatment of chronic and breakthrough pain in advanced cancer patients as well as for the treatment of opioid dependence.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H17N3O8
Phân tử khối
319.268
Monoisotopic mass
319.101564535
InChI
InChI=1S/C11H16N3O8/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/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1
InChI Key
InChIKey=SLBCPBUVHCASIJ-UFHSVNPDSA-O
IUPAC Name
(11S,13S)-3-amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradec-3-en-4-ium-9-olate
Traditional IUPAC Name
(11S,13S)-3-amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradec-3-en-4-ium-9-olate
SMILES
[H][C@]12OC3([O-])OC(C4C(O)[NH+]=C(N)NC4(C1O)[C@@H]3O)C2(O)CO
Độ hòa tan
1.17e+02 g/l
logP
-4.8
logS
-0.5
pKa (strongest acidic)
10.4
pKa (Strongest Basic)
9.62
PSA
194.69 Å2
Refractivity
86.74 m3·mol-1
Polarizability
27.83 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
10
H Bond Donor Count
8
Physiological Charge
1
Number of Rings
4
Bioavailability
1
pKa
8.76
Cơ Chế Tác Dụng : An aminoperhydroquinazoline poison found mainly in the liver and ovaries of fishes in the order tetraodontiformes, which are eaten. The toxin causes paresthesia and paralysis through interference with neuromuscular conduction. Tetrodotoxin is being investigated by Wex Pharmaceuticals for the treatment of chronic and breakthrough pain in advanced cancer patients as well as for the treatment of opioid dependence. Tetrodotoxin binds to what is known as site 1 of the fast voltage-gated sodium channel. Site 1 is located at the extracellular pore opening of the ion channel. The binding of any molecules to this site will temporarily disable the function of the ion channel. Saxitoxin and several of the conotoxins also bind the same site.
Độc Tính : Death has occurred within 17 minutes of ingestion.
Chỉ Định : For the treatment of chronic and breakthrough pain in advanced cancer patients as well as for the treatment of opioid dependence.
Dữ Kiện Thương Mại
Nhà Sản Xuất
  • Công ty :
    Sản phẩm biệt dược : Tectin
  • Công ty :
    Sản phẩm biệt dược : Tetrodin
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05232
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=443368
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=13857
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C11692
ChemSpider
http://www.chemspider.com/Chemical-Structure.391601.html
Wikipedia
http://en.wikipedia.org/wiki/Tetrodotoxin
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