1. chem960
  2. 82508-34-7
Introduction
Methyl pseudolarate B 是一种天然二萜类化合物,是一种蛋白酪氨酸磷酸酶 1B (PTP1B) (Phosphatase) 抑制剂,IC50 值为 10.9 μM。
Names and Identifiers
  • Methylpseudolarate B
  • Methyl (1R,7S,8S,9R)-7-acetoxy-9-[(1E,3E)-5-methoxy-4-methyl-5-oxo-1,3-pentadien-1-yl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0<sup>1,7</sup>]tridec-3-ene-4-carboxylate
  • [ "" ]
  • Methyl pseudolarate B
  • AKOS040762054
  • AKOS040762054
  • CS-0023749
  • CS-0023749
  • DTXSID801314937
  • DTXSID801314937
  • methyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
  • methyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-methoxy-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
  • HY-N3267
  • HY-N3267
  • CHEMBL513582
  • CHEMBL513582
  • methyl acetoxy-[(1E,3E)-5-methoxy-4-methyl-5-oxo-penta-1,3-dienyl]-methyl-oxo-[?]carboxylate
  • methyl acetoxy-[(1E,3E)-5-methoxy-4-methyl-5-oxo-penta-1,3-dienyl]-methyl-oxo-[?]carboxylate
  • FS-9073
  • FS-9073
  • Methyl (2E,4E)-5-[(7S,1R,8R)-7-acetyloxy-4-(methoxycarbonyl)-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0<1,7>]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
  • Methyl (2E,4E)-5-[(7S,1R,8R)-7-acetyloxy-4-(methoxycarbonyl)-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0<1,7>]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
  • 82508-34-7
  • 82508-34-7
  • InChIKey:DXNRJQIZAXOHQJ-KYNXZXPVSA-N
  • Inchi:InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1
  • SMILES:C/C(=C\C=C\[C@]1(C)[C@@H]2CC[C@]3(CC=C(CC[C@]23OC(=O)C)C(=O)OC)C(=O)O1)/C(=O)OC
Chemical and Physical Properties

Computed Properties

  • 精确分子量: 446.19400
  • 氢键供体数量: 0
  • 氢键受体数量: 8
  • 可旋转化学键数量: 8
  • 同位素质量: 446.194
  • 重原子数量: 32
  • 复杂度: 928
  • 同位素原子数量: 0
  • 确定原子立构中心数量: 3
  • 不确定原子立构中心数量: 1
  • 确定化学键立构中心数量: 0
  • 不确定化学键立构中心数量: 2
  • 共价键单元数量: 1
  • 疏水参数计算参考值(XlogP): 2.7
  • 拓扑分子极性表面积: 105A^2

Experimental Properties

  • LogP: 2.95900
  • PSA: 105.20000
  • 沸点: 571.0±50.0 °C at 760 mmHg
  • 蒸气压: 0.0±1.6 mmHg at 25°C
  • 闪点: 244.9±30.2 °C
  • 颜色与性状: Oil
  • 密度: 1.2±0.1 g/cm3
Security Information
  • 安全说明:H303+H313+H333
  • 危害声明:H303吞入可能有害+H313皮肤接触可能有害+H333吸入可能对身体有害
  • 警示性声明:P264+P280+P305+P351+P338+P337+P313
  • 储存条件:4℃条件下存储,-4℃条件下存储更佳
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