基本情報
- CAS
21705-02-2- 標準SMILES
CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2- InChIKey
OFILNAORONITPV-UHFFFAOYSA-N- 分子式
- C39H53N9O14S
- 平均分子量
- 904 g/mol
- 単同位体質量
- 903.34326857
概要
ε-amanitin has been reported in Acanthochlamys bracteata with data available.
名称と識別子
- 優先名称
- epsilon-Amanitin
- IUPAC
- 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
- 現地名
- シクロ[L-Asp-L-t4Hyp-[(4S)-4-ヒドロキシ-L-Ile-]-6-ヒドロキシ-L-Trp2(1)-Gly-3-メチル-L-Nva-Gly-3-オキソメルカプト(1)-L-Ala-]
- 英語名
- EPSILON-AMANITIN
- 分子式
- C39H53N9O14S
- 分子量
- 903.96
名称と別名
epsilon-Amanitin21705-02-22-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acidalpha-Amanitin, 1-L-aspartic acid-3-((S)-4-hydroxy-L-isoleucine)-alpha-Amanitin, 1-L-aspartic acid-3-(4-hydroxy-L-isoleucine)-, (S)-9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-2,14-dihydroxy-21-(2-hydroxy-1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo-, 11-oxideCyclo(L-alpha-aspartyl-4-hydroxy-L-prolyl-(S)-4-hydroxy-L-isoleucyl-6-hydroxy-2-mercapto-L-tryptophylglycyl-L-isoleucylglycyl-L-cysteinyl), cyclic (4-8)-sulfide, (R)-8-oxidee-Amantin2-((1R,4S,8R,10S,13S,16S,34S)-34-((2S)-butan-2-yl)-2,8,11,14,22,30,33,36,39-nonahydroxy-13-((2R,3S)-3-hydroxybutan-2-yl)-5,27-dioxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo(14.12.11.06,10.018,26.019,24)nonatriaconta-2,11,14,18(26),19(24),20,22,29,32,35,38-undecaen-4-yl)acetic acid
物性
構造計算による物性
- XLogP
- -2.7
- 極性表面積
- 374 Ų
- 水素結合供与体数
- 12
- 水素結合受容体数
- 15
- 回転可能結合数
- 6
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,820
物理化学的性質
- 比重(密度)
- 1.1627 · 1.1627 (rough estimate)
- 屈折率
- 1.74 · 1.7400 (estimate)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
毒性情報
Treatment
Treatment involves high dose penicillin as well as supportive care in cases of hepatic and renal injury. Cautious attention is given to maintaining hemodynamic stability, although if hepatorenal syndrome has developed the prognosis is guarded at best. (L1774)
Treatment involves high dose penicillin as well as supportive care in cases of hepatic and renal injury. Cautious attention is given to maintaining hemodynamic stability, although if hepatorenal syndrome has developed the prognosis is guarded at best. (L1774)
Health Effects
Amatoxins cause liver damage. They may also affect the kidneys. The most severe effects are toxic hepatitis with centrolobular necrosis and hepatic steatosis, as well as acute tubulointerstitial nephropathy, which altogether induce a severe hepatorenal syndrome. (L1774)
Amatoxins cause liver damage. They may also affect the kidneys. The most severe effects are toxic hepatitis with centrolobular necrosis and hepatic steatosis, as well as acute tubulointerstitial nephropathy, which altogether induce a severe hepatorenal syndrome. (L1774)
Exposure Routes
Oral, dermal, inhalation, and parenteral (contaminated drugs). (A3101)
Oral, dermal, inhalation, and parenteral (contaminated drugs). (A3101)
Toxicity Summary
The major toxic mechanism of amatoxins is the inhibition of RNA polymerase II, a vital enzyme in the synthesis of messenger RNA (mRNA), microRNA, and small nuclear RNA (snRNA). Without mRNA, essential protein synthesis, and hence cell metabolism, grind to a halt and the cell dies. (L1774)
The major toxic mechanism of amatoxins is the inhibition of RNA polymerase II, a vital enzyme in the synthesis of messenger RNA (mRNA), microRNA, and small nuclear RNA (snRNA). Without mRNA, essential protein synthesis, and hence cell metabolism, grind to a halt and the cell dies. (L1774)
Signs and Symptoms
Diarrhea and cramps are the first symptoms. (L993)
Diarrhea and cramps are the first symptoms. (L993)
化学と産業
用途と製造
Uses
Amatoxins are a subgroup of at least eight toxic compounds found in several genera of poisonous mushrooms, most notably Amanita phalloides and several other members of the genus Amanita, as well as some Conocybe, Galerina and Lepiota mushroom species. (L1774)
Amatoxins are a subgroup of at least eight toxic compounds found in several genera of poisonous mushrooms, most notably Amanita phalloides and several other members of the genus Amanita, as well as some Conocybe, Galerina and Lepiota mushroom species. (L1774)
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