2-[[1-[2-[[40-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-25,48,78,88,94-pentakis(4-aminobutyl)-a-(2-amino-2-oxoethyl)-22,63,72-tris(3-amino-3-oxopropyl)-69-benzyl-37-(1-hydroxyethyl)-34,60-bis(hydroxymethyl)-51,57,75-trimethyl-16-(2-methylpropyl)-3a-(2-methylsulfanylethyl)-2a,3,5a,9,15,18,21,24,27,33,36,39,47,50,53,56,59,62,65,68,71,74,77,80,87,90,93,96,99-nonacosaoxo-7a,8a,42,43,82,83-hexathia-1a,2,4a,8,14,17,20,23,26,32,35,38,46,49,52,55,58,61,64,67,70,73,76,79,86,89,92,95,98-nonacosazahexacyclo[43.35.25.419,91.04,8.010,14.028,32]nonahectane-85-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: 2-[[1-[2-[[40-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-25,48,78,88,94-pentakis(4-aminobutyl)-a-(2-amino-2-oxoethyl)-22,63,72-tris(3-amino-3-oxopropyl)-69-benzyl-37-(1-hydroxyethyl)-34,60-bis(hydroxymethyl)-51,57,75-trimethyl-16-(2-methylpropyl)-3a-(2-methylsulfanylethyl)-2a,3,5a,9,15,18,21,24,27,33,36,39,47,50,53,56,59,62,65,68,71,74,77,80,87,90,93,96,99-nonacosaoxo-7a,8a,42,43,82,83-hexathia-1a,2,4a,8,14,17,20,23,26,32,35,38,46,49,52,55,58,61,64,67,70,73,76,79,86,89,92,95,98-nonacosazahexacyclo[43.35.25.419,91.04,8.010,14.028,32]nonahectane-85-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• 化学式: C₁₇₈H₂₈₆N₅₂O₅₀S₇
• 分子量: 4179.0
• InChiKey: OVJBOPBBHWOWJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.9
• 重原子数：
  287
• 可旋转键数：
  75
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  1810
• 氢给体数：
  53
• 氢受体数：
  65

ADMET

代谢

自由的毒素可以通过网状内皮系统（主要是肝脏和肾脏）的调理作用被清除，或者通过溶酶体的细胞内吞作用被降解。溶酶体是含有多种消化酶的膜封闭细胞器，包括几种蛋白酶。

Free toxin may be removed by opsonization via the reticuloendothelial system (primarily the liver and kidneys) or it may be degraded through cellular internalization via the lysosomes. Lysosomes are membrane-enclosed organelles that contain an array of digestive enzymes, including several proteases.

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

Margatoxin阻断了钾通道，导致外向电流的丧失并影响神经递质的释放。

Margatoxin blocks potassium channels, resulting in a loss of outward current and affecting neurotransmitter release. (L1057)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

对人类不具有致癌性（未被国际癌症研究机构IARC列名）。

No indication of carcinogenicity to humans (not listed by IARC).

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

Margatoxin具有神经毒性。

Margatoxin is neurotoxic. (L1057)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

注射（刺伤/咬伤）(L1813)

Injection (sting/bite) (L1813)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

Margatoxin会导致被咬部位疼痛、局部肿胀和刺痛，持续3-4小时。（L1057）

Margatoxin causes pain, local swelling and tingling for 3-4 hours at the site of the bite. (L1057)

来源:Toxin and Toxin Target Database (T3DB)