clinopodic acid C | 1174920-56-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: clinopodic acid C
• 英文别名: (2S,3S)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
• CAS: 1174920-56-9
• 化学式: C₂₇H₂₂O₁₂
• 分子量: 538.464
• InChiKey: KPKHMGUZUPELJC-RXYMDKBQSA-N

物化性质

• 沸点：
  893.9±65.0 °C(Predicted)
• 密度：
  1.592±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  200
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  clinopodic acid C 在 水 、 sodium hydroxide 作用下， 反应 1.0h， 生成 丹参素
  参考文献：
  名称：

  Matrix Metalloproteinase-2 Inhibitors from Clinopodium chinense var. parviflorum

  摘要：

  From the aerial parts of Clinopodium chinense var. parviflorum, nine new phenylpropanoids, clinopodic acids A-1 (2-10), were isolated together with a known phenylpropanoid, rosmarinic acid (1). The structures of these new compounds were elucidated on the basis of spectroscopic analysis. Clinopodic acid C (4) showed NIMP-2 inhibitory activity (IC50 3.26 mu M).

  DOI：

  10.1021/np800781t

文献信息

• Matrix Metalloproteinase-2 Inhibitors from <i>Clinopodium chinense</i> var. <i>parviflorum</i>
  作者：Toshihiro Murata、Kenroh Sasaki、Kumiko Sato、Fumihiko Yoshizaki、Haruna Yamada、Hiromichi Mutoh、Kaoru Umehara、Toshio Miyase、Tsutomu Warashina、Hiroaki Aoshima、Homare Tabata、Kouichi Matsubara

  DOI：10.1021/np800781t

  日期：2009.8.28

  From the aerial parts of Clinopodium chinense var. parviflorum, nine new phenylpropanoids, clinopodic acids A-1 (2-10), were isolated together with a known phenylpropanoid, rosmarinic acid (1). The structures of these new compounds were elucidated on the basis of spectroscopic analysis. Clinopodic acid C (4) showed NIMP-2 inhibitory activity (IC50 3.26 mu M).