Thymyl pentanoic acid esters | 80356-10-1

• 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: Thymyl pentanoic acid esters
• 英文别名: thymyl pentanoate；thymyl valerate；valeric acid-(2-isopropyl-5-methyl-phenyl ester)；Valeriansaeure-(2-isopropyl-5-methyl-phenylester)；n-Valeriansaeure-thymylester；5-Methyl-2-(propan-2-yl)phenyl pentanoate；(5-methyl-2-propan-2-ylphenyl) pentanoate
• CAS: 80356-10-1
• 化学式: C₁₅H₂₂O₂
• 分子量: 234.338
• InChiKey: RIJOKQDIPZLLFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Thymyl pentanoic acid esters 在 三氯化铝 作用下， 生成 1-(2-hydroxy-3-isopropyl-6-methyl-phenyl)-pentan-1-one
  参考文献：
  名称：

  Sen et al., Journal of the Indian Chemical Society, 1952, vol. 29, p. 407

  摘要：

  DOI：
• 作为产物：
  描述：

  百里酚 、 戊酰氯 以 苯 为溶剂， 生成 Thymyl pentanoic acid esters
  参考文献：
  名称：

  山金车 (L.) Olin 地下器官精油中的 2-甲基丁酸和 3-甲基丁酸胸腺嘧啶酯

  摘要：

  在山金车 (L.) Olin, subsp. 的地下器官的精油的苯酚酯部分中。Sornborgeri (Fernald) Maguire 和 A. alpina (L.) Olin，亚种。通过气相色谱和质谱分析 2-甲基丁酸和 3-甲基丁酸-胸腺嘧啶酯（2 和 3），首次检测到 genuina Maguire 作为植物化学物质。两种酯一起构成药物总油的约20%。

  DOI：

  10.1002/ardp.19793120112

文献信息

• Antinociceptive effect of extracts and compounds from Hofmeisteria schaffneri
  作者：Guadalupe Angeles-López、Araceli Pérez-Vásquez、Francisco Hernández-Luis、Myrna Déciga-Campos、Robert Bye、Edelmira Linares、Rachel Mata

  DOI：10.1016/j.jep.2010.07.009

  日期：2010.9

  exposure for short space of time. On the other hand, the extracts showed significant antinociceptive effect when tested in the hot plate model. The most active natural product as antinociceptive agent was hofmeisterin III (1) which also was the most stable in the stability study. Its pharmacological effect seems to be partially mediated by an opioid mechanism since naloxone inhibits its action. Using compound

  民族药理学相关性Hofmeisteria schaffneri（菊科）是一种药用植物，在墨西哥城最重要的市场中被广泛商业化，用于治疗胃肠道不适和皮肤病。研究目的本研究的主要目标是在动物模型中建立沙夫（Hofmeisteria schaffneri）的几种制剂和化合物的潜在急性毒性和抗伤害感受活性。材料与方法分别通过注入，浸渍和加氢蒸馏来制备沙夫霍夫甲的水和有机提取物以及香精油。急性毒性的研究通过Lorke方法完成。使用扭体试验和热板试验评估抗伤害感受作用。通过标准植物化学方法分离天然化合物。另外，通过化学合成制备了一些百里酚酯。通过测量其在37摄氏度下对猪肝硬脂酸酶和小鼠血浆的水解敏感性，定性分析了天然酯和合成酯的稳定性。结果每种测试制剂的LD（50）均高于5000 mg / kg，表明它们没有短时间暴露后对小鼠有毒。另一方面，当在热板模型中进行测试时，提取物显示出明显的镇痛作用。作为抗伤
• Photo-Fries Rearrangement: Synthesis of Alkyl Hydroxyaryl Ketones
  作者：Ved Prakash Pathak、Rajinder Nath Khanna

  DOI：10.1055/s-1981-29630

  日期：——
• Synthesis, Antimicrobial Activity and in silico Studies on Thymol Esters
  作者：Jelena Lazarević、Ana Kolarević、Aleksandra Đorđević、Gordana Stojanović、Andrija Šmelcerović、Pierangela Ciuffreda、Enzo Santaniello

  DOI：10.17344/acsi.2017.3356

  日期：2017.9.10

  Derivatisation of parent structure in terpenoids often results in enhancement of biological activity of newly obtained compounds. Thymol, a naturally occurring phenol biosynthesized through the terpene pathway, is a well known biocide with strong antimicrobial attributes and diverse therapeutic activities. We have aimed our study on a single modification of phenolic functionality in thymol in order to obtain a small focused library of twenty thymyl esters, ten of which were new compounds. All compounds were involved in in vitro antimicrobial testing. Another important aspect of current study was implementation of in silico calculation of physico-chemical, pharmacokinetic and toxicological properties, which could be helpful by giving an additional guidance in further research.
• PATHAK, PRAKASH;KHANNA, RAJINDER, NATH, SYNTHESIS, BRD, 1981, N 11, 882-883
  作者：PATHAK, PRAKASH、KHANNA, RAJINDER, NATH

  DOI：——

  日期：——
• [EN] ANTI-SEA LICE COMPOSITIONS AND THEIR USE<br/>[FR] COMPOSITIONS POUR LUTTER CONTRE LES POUX DE MER ET LEUR UTILISATION
  申请人：PHARMAQ AS

  公开号：WO2012001668A1

  公开（公告）日：2012-01-05

  The present invention relates to compositions for treatment and prevention of sea lice infestation in fish. In particular, the invention concerns new compositions comprising cyclic monoterpenoid phenols selected from thymol and carvacrol and prodrugs thereof for treatment and prevention of sea lice infections or infestations in fish. Furthermore the present invention relates to the use of at least one cyclic monoterpenoid phenols selected from thymol and carvacrol or prodrugs thereof in the preparation of a composition for treatment of sea lice infection in fish.