10-[6-[12-[5-[9-[6-[10-[6-[4-[6-[21-[6-[5-[7-[2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 10-[6-[12-[5-[9-[6-[10-[6-[4-[6-[21-[6-[5-[7-[2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
• 化学式: C₁₂₉H₂₂₃N₃O₅₄
• 分子量: 2680.1
• InChiKey: CWODDUGJZSCNGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.6
• 重原子数：
  186
• 可旋转键数：
  80
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  1030
• 氢给体数：
  45
• 氢受体数：
  55

ADMET

毒理性

• 毒性总结

岩沙海葵毒素通过绑定到钠-钾泵蛋白分子上，使得该分子锁定在一个允许钠和钾离子被动运输的位置，从而破坏了对大多数细胞至关重要的离子梯度。它还减少了对心肌的氧气供应，并且可以在几分钟内导致死亡。

Palytoxin targets the sodium-potassium pump protein by binding to the molecule such that the molecule is locked in a position where it allows passive transport of both the sodium and potassium ions, thereby destroying the ion gradient that is essential for most cells. It also diminishing the supply of oxygen to the myocardium, and can cause death within minutes. (L992,A298 ).

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

石房蛤毒素中毒可以引起多种临床效应，包括感觉异常、味觉障碍、高血压、呼吸抑制和昏迷。其他健康影响包括心动过速、血压不稳定、溶血（红细胞破坏）。症状出现迅速，通常在几分钟内就会导致死亡。早期死亡可能是由于冠状动脉血管平滑肌的剧烈痉挛，导致血流明显减少。这可能是后来石房蛤毒素对血管产生普遍坏死效应的早期表现，最终导致全身细胞破坏。延迟死亡可能是由于血液流量和氧气供应的较少但广泛减少，导致主要器官系统缺血和最终缺氧。石房蛤毒素在涂抹到动物皮肤或眼睛上时，会引起明显的刺激和组织损伤。（L992, A297）。

Palytoxin poisoning can cause multiple clinical effects, including paresthesia, dysguesia, hypertension, respiratory depression, and coma. Other health effects include tachycardia, unstable blood pressure, hemolysis (destruction of red blood cells). The onset of symptoms is rapid, and death usually follows just minutes after. Early death is probably due to intense spasm of the coronary vascular smooth muscle, resulting in marked reduction in blood flow. This may be an early manifestation of what later becomes a general necrotizing effect of palytoxin on blood vessels, which ultimately causes cell destruction throughout the body. The delayed deaths may be the result of a less profound but widespread decrease in blood flow and oxygen supply, causing ischemia and, ultimately, anoxia in major organ systems. Palytoxin can cause marked irritation and tissue injury when applied topically to the skin or eyes of animals. (L992, A297).

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

摄入、皮肤接触和眼睛接触。

Ingestion, dermal and eye contact. (A296, A297)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

典型的岩沙海葵毒素中毒症状包括类似心绞痛的胸痛、类似哮喘的呼吸困难和心电图显示T波增高（L992）。

Typical symptoms of palytoxin poisoning are angina-like chest pains, asthma-like breathing difficulties, and an electrocardiogram showing an exaggerated T wave (L992).

来源:Toxin and Toxin Target Database (T3DB)