tetrahydroaldosterone | 2527-07-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: tetrahydroaldosterone
• 英文别名: 3α,11β,21-trihydroxy-20-oxo-5β-pregnan-18-al；3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al；(3R,5R,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
• CAS: 2527-07-3
• 化学式: C₂₁H₃₂O₅
• 分子量: 364.482
• InChiKey: YWTDWORQGPLRLL-RXKIGOLRSA-N

物化性质

• 沸点：
  546.1±50.0 °C(Predicted)
• 密度：
  1.285±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  94.8
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (1S,2S,3S,6R,8R,11S,12S,15S,16R,18R,19R)-16-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol 生成 tetrahydroaldosterone
  参考文献：
  名称：

  KIRK, DAVID N.;RAJAGOPALAN, MARUTHIANDAN S., J. CHEM. SOC. PERKIN TRANS., 1,(1987) N 6, 1343-1346

  摘要：

  DOI：

文献信息

• The effects of adrenal and gonadal steroids and K+-canrenoate on the metabolism of aldosterone by rat liver microsomes
  作者：Syed A. Latif、Martin J. McDermott、David J. Morris

  DOI：10.1016/0039-128x(83)90040-5

  日期：1983.9

  The synthesis of polar aldosterone metabolites by rat liver microsomes at physiological concentrations of aldosterone (21.5 nM), was markedly inhibited by progesterone, testosterone, corticosterone, K+-canrenoate and estradiol-17 beta. In contrast, corticosterone and estradiol-17 beta significantly increased the synthesis of reduced aldosterone metabolites by 8- and 15-fold respectively, the majority of which were 5 alpha-reduced products of aldosterone. In experiments at higher substrate (aldosterone) concentrations (20-200 microM) the synthesis of ring A-reduced aldosterone metabolites by liver microsomes followed Michaelis-Menten kinetics with a Km[app] for aldosterone of 160 microM and Vmax[app] of 12.2 nmoles/mg protein/5 min. In these experiments progesterone, testosterone and K+-canrenoate all competitively inhibited the synthesis of reduced metabolites with inhibition constants (Ki [app]) of 70, 85 and 55 microM respectively; however, corticosterone did not. In contrast, estradiol-17 beta increased the rate of synthesis of reduced products by 40%, lowering the Km[app] to 83 microM.
• Methods of using selective 11beta-HSD inhibitors to treat gluocorticoid associated states
  申请人：Morris J. David

  公开号：US20070093460A1

  公开（公告）日：2007-04-26

  Methods for treating glucocorticoid associated states using selective 11β-HSD1-dehydrogenase, 11β-HSD1-reductase and 11β-HSD2 dehydrogenase modulating compounds are described.
• Metabolomics-Based Identification of Disease-Causing Agents
  申请人：Skolnick Jeffrey

  公开号：US20110246081A1

  公开（公告）日：2011-10-06

  A method, computer-readable medium, and system for identifying one or more metabolites associated with a disease, comprising: comparing gene expression data from diseased cells to gene expression data from control cells in order to deduce genes that are differentially-regulated in the diseased cells relative to the control cells; based on enzyme function and pathway data for all human metabolites that utilize the genes that are differentially-regulated in the disease cells, identifying one or more metabolites whose intracellular levels are higher or lower in diseased cells than in control cells, and thereby associating the one or more metabolites with the disease.