6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylcyclohexa-1,4-diene-1-carbaldehyde

• 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: 6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylcyclohexa-1,4-diene-1-carbaldehyde
• 英文别名: 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylcyclohexa-1,4-diene-1-carbaldehyde
• 化学式: C40H56O2
• 分子量: 568.9
• InChiKey: SVCMDSOPXZQYHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.23
• 重原子数：
  42
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

ADMET

毒理性

• 非人类毒性摘录

实验室动物：亚慢性或前慢性暴露/当前研究旨在评估乙醇和热氧化葵花籽油摄入对肝脏磷脂脂肪酸的影响以及孜然（Cuminum cyminum L.）的保护作用。乙醇以20%的剂量，热氧化葵花籽油以15%的剂量，连续给药45天。孜然以250毫克/千克体重的剂量给药45天。我们研究了肝脏磷脂脂肪酸组成的变化。乙醇和热氧化葵花籽油给药改变了脂肪酸组成，脂肪酸分析显示16:0、16:1、18:0、18:1和18:2的浓度显著增加，而20:4的浓度显著降低。在孜然处理的大鼠中，16:0、16:1、18:0、18:1和20:4的浓度接近正常。[Kode A等人；营养代谢年鉴49 (5): 300-3 (2005)]

/LABORATORY ANIMALS: Subchronic or Prechronic Exposure/ The current study was undertaken to assess the effect of ethanol and thermally oxidized sunflower oil ingestion on liver phospholipid fatty acids and the protective role of Cuminum cyminum L. Ethanol was administered at a level of 20% and thermally oxidized sunflower oil at a level of 15% for 45 d. C. cyminum was administered at a dosage of 250 mg/kg bw for 45 d. We investigated the changes in the liver phospholipid fatty acid composition. Ethanol and thermally oxidized sunflower oil administration modifies the fatty acid composition and the analysis of fatty acids showed that there was a significant increase in the concentrations of 16:0, 16:1, 18:0, 18:1 and 18:2, whereas the concentration of 20:4 was significantly decreased. The concentrations of 16:0, 16:1, 18:0, 18:1 and 20:4 were near normal in cumin-treated rats.[Kode A et al; Ann Nutr Metab 49 (5): 300-3 (2005)]

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性摘录

实验室动物：亚慢性或前慢性暴露/研究了自然发生的植物性食物成分中如豆蔻、芹菜籽、孜然籽、香菜、生姜、肉豆蔻和花椒等精油对瑞士白化小鼠肝脏致癌物代谢酶（细胞色素P450、芳烃羟化酶和谷胱甘肽S-转移酶）活性以及酸溶性巯基水平的影响。每种精油以10微升/天的剂量通过灌胃方式喂食14天，然后处死动物并评估其肝脏酶活性和巯基水平。...孜然精油没有显著改变细胞色素P450和芳烃羟化酶的活性水平。与对照相比，所有实验组的谷胱甘肽S-转移酶活性显著升高（p < 0.1-p< 0.001）...[Banerjee S等；Nutr Cancer 21 (3): 263-9 (1994)]

/LABORATORY ANIMALS: Subchronic or Prechronic Exposure/ The influence of essential oils from naturally occurring plant dietary items such as cardamom, celery seed, cumin seed, coriander, ginger, nutmeg, and zanthoxylum on the activities of hepatic carcinogen-metabolizing enzymes (cytochrome P450, aryl hydrocarbon hydroxylase, and glutathione S-transferase) and acid-soluble sulfhydryl level was investigated in Swiss albino mice. Each oil was fed by gavage at 10 uL/day for 14 days, and then the animals were sacrificed and their hepatic enzyme activities and sulfhydryl levels were evaluated. ... /cumin/ oil did not significantly alter the level of cytochrome P450 and aryl hydrocarbon hydroxylase activity. Glutathione S-transferase activity was significantly elevated in all experimental groups (p < 0.1-p< 0.001) compared with controls ...[Banerjee S et al; Nutr Cancer 21 (3): 263-9 (1994)]

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性摘录

/替代测试和体外测试/ 对一系列土耳其植物香料（黑百里香、孜然、茴香（甜）、月桂、马郁兰、薄荷、牛至、腌菜草、鼠尾草、香薄荷和百里香）的精油进行了筛选，这些精油主要用于食品调味、香气赋予和防腐，在草本茶、替代药物和自然疗法中也有使用。通过纸碟扩散法，以1:50、1:100、1:250和1:500的稀释度对这些精油进行了抗细菌效果的测试，针对六种芽孢杆菌种（枯草杆菌ATCC 3842、短小芽孢杆菌FMC 3、蜡样芽孢杆菌FMC 19、巨大芽孢杆菌DSM 32、枯草杆菌变种IMG 22和黑色变种枯草杆菌ATCC 10）。除孜然外，所有测试的精油（对本研究中使用的一个或多个芽孢杆菌种显示出抗菌活性）...[Ozcan MM等；J Med Food 9 (3): 418-21 (2006)]

/ALTERNATIVE and IN VITRO TESTS/ A series of essential oils of 11 Turkish plant spices (black thyme, cumin, fennel (sweet), laurel, marjoram, mint, oregano, pickling herb, sage, savory, and thyme), used in foods mainly for their flavor, aromas, and preservation, in herbal tea, in alternative medicines, and in natural therapies, were screened for antibacterial effects at 1:50, 1:100, 1:250, and 1:500 dilutions by the paper disc diffusion method against six Bacillus species (Bacillus amyloliquefaciens ATCC 3842, Bacillus brevis FMC 3, Bacillus cereus FMC 19, Bacillus megaterium DSM 32, Bacillus subtilis IMG 22, and B. subtilis var. niger ATCC 10). All of the tested essential oils (except for cumin) showed antibacterial activity against one or more of the Bacillus species used in this study ...[Ozcan MM et al; J Med Food 9 (3): 418-21 (2006)]

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性摘录

/替代和体外测试/评估了伞形科植物Cuminum cyminum Linn.（又称Cuminum odorum Salisb）果实精油对由戊四唑（PTZ）诱导的/F1神经细胞/癫痫样活动的影响，使用的是细胞内记录技术。结果表明，Cuminum cyminum精油（1%和3%）的外细胞应用显著降低了PTZ诱导的自发活动的频率，且这种作用与时间和浓度相关。此外，它还通过增加持续时间、降低动作电位后超极化电位（AHP）的振幅、动作电位的峰值，以及抑制放电率，显示出对戊四唑诱导的癫痫活动的保护作用。这些膜效应表明，Cuminum cyminum精油可以通过细胞机制抑制PTZ诱导的癫痫活动。[Janahmadi M等；J Ethnopharmacol 104 (1-2): 278-82 (2006)]

/ALTERNATIVE and IN VITRO TESTS/ The effect of the fruit essential oil of Cuminum cyminum Linn. (Apiaceae) (syn. Cuminum odorum Salisb) on the epileptiform activity induced by pentylenetetrazol (PTZ) /in F1 neurons of Helix aspersa/ was evaluated, using intracellular technique. The results demonstrated that extracellular application of the essential oil of Cuminum cyminum (1% and 3%) dramatically decreased the frequency of spontaneous activity induced by PTZ in a time and concentration dependent manner. In addition it showed protection against pentylenetetrazol-induced epileptic activity by increasing the duration, decreasing the amplitude of after hyperpolarization potential (AHP) following the action potential, the peak of action potential, and inhibition of the firing rate. These membrane effects suggest cellular mechanisms by which the essential oil of Cuminum cyminum can inhibit the PTZ-induced epileptic activity.[Janahmadi M et al; J Ethnopharmacol 104 (1-2): 278-82 (2006)]

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性值

大鼠口服LD50 2500毫克/千克

LD50 Rat oral 2500 mg/kg

来源:Hazardous Substances Data Bank (HSDB)