8α-(2-甲基丙烯酰氧基)硬毛钩藤内酯 13-O-乙酸酯

• 常用名: 8α-(2-甲基丙烯酰氧基)硬毛钩藤内酯 13-O-乙酸酯
• 英文名: 8α-(2-Methylacryloyloxy)hirsutinolide 13-O-acetate
• CAS号: 67667-71-4
• 分子量: 406.42600
• 密度: N/A
• 沸点: N/A
• 分子式: C₂₁H₂₆O₈
• 熔点: N/A
• 闪点: N/A

用途

8α-(2-Methylacryloyloxy)-hirsutinolide-13-O-acetate 是一种不可逆的 CYP2A6?抑制剂,预孵育和共孵育的 IC50 分别为 8.64 μM 和 22.3 μM。8α-(2-Methylacryloyloxy)-hirsutinolide-13-O-acetate 也抑制 MAO-A 和 MAO-B,IC50 分别为 60.2 和 38.6 μM。

名称

• 中文名: 8ALPHA-(2-甲基丙烯酰氧基)硬毛钩藤内酯 13-O-乙酸酯
• 英文名: (4S,6R,7S,10R,E)-3-(acetoxymethyl)-7-hydroxy-6,10-dimethyl-2-oxo-2,4,5,6,7,8,9,10-octahydro-7,10-epoxycyclodeca[b]furan-4-yl methacrylate

生物活性

• 描述: 8α-(2-Methylacryloyloxy)-hirsutinolide-13-O-acetate 是一种不可逆的 CYP2A6?抑制剂,预孵育和共孵育的 IC50 分别为 8.64 μM 和 22.3 μM。8α-(2-Methylacryloyloxy)-hirsutinolide-13-O-acetate 也抑制 MAO-A 和 MAO-B,IC50 分别为 60.2 和 38.6 μM。
• 相关类别:
  信号通路 >> 代谢酶/蛋白酶 >> 细胞色素P450
  信号通路 >> 神经信号通路 >> 单胺氧化酶
  研究领域 >> 炎症/免疫
• 靶点实验:

  IC50: 8.64 μM (CYP2A6, pre-incubation), 22.3 μM (CYP2A6, co-incubation), 38.6 μM (MAO-B), 60.2 μM(MAO-A)[1] Ki: 15.1 μM (CYP2A6), 27.2 μM (MAO-B), 60.2 μM (MAO-A)[1]

• 参考文献:

  [1]. Prasopthum A, et al. Inhibition effects of Vernonia cinerea active compounds against cytochrome P450 2A6 and human monoamine oxidases, possible targets for reduction of tobacco dependence. Drug Metab Pharmacokinet. 2015 Apr;30(2):174-81.

物理化学性质

• 分子式: C₂₁H₂₆O₈
• 分子量: 406.42600
• 精确质量: 406.16300
• PSA: 108.36000
• LogP: 2.07220
• InChIKey: YKIDGUZXBGGNBZ-CXUHLZMHSA-N
• SMILES: C=C(C)C(=O)OC1CC(C)C2(O)CCC(C)(C=C3OC(=O)C(COC(C)=O)=C31)O2
• 外观性状: 粉末
• 储存条件: 室温

安全信息

• 危害码 (欧洲): Xi

靶点实验

查看更多实验

实验名称：Cytotoxicity against mouse NIH/3T3 cells at 5uM after 72 hrs by cyquant cells 来源：ChEMBL 靶标：N/A External Id：CHEMBL3630190

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实验名称：Binding affinity to Stat3 (unknown origin) by NMR analysis 来源：ChEMBL 靶标：Signal transducer and activator of transcription 3 External Id：CHEMBL3632151

实验名称：Antiproliferative activity against human U251MG cells for 72 hrs by cyquant assay 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3632157

实验名称：Inhibition of Stat3 dimer DNA binding activity in mouse NIH3T3/vSrc nuclear extract a... 来源：ChEMBL 靶标：Signal transducer and activator of transcription 3 External Id：CHEMBL3632013

实验名称：Antiproliferative activity against human MCF7 cells for 72 hrs by cyquant assay 来源：ChEMBL 靶标：MCF7 External Id：CHEMBL3630072

实验名称：Antiproliferative activity against human SF295 cells for 72 hrs by cyquant assay 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3632160

实验名称：Antiproliferative activity against human U373MG cells for 72 hrs by cyquant assay 来源：ChEMBL 靶标：NON-PROTEIN TARGET External Id：CHEMBL3632159

实验名称：Inhibition of Stat1 dimer DNA binding activity in EGF-stimulated mouse NIH3T3 nuclear... 来源：ChEMBL 靶标：Signal transducer and activator of transcription 1 External Id：CHEMBL3632018

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