Name: 1-Caffeoylquinic acid
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214314426
Cas No:1241-87-8
常用名:1-Caffeoylquinic acid
别名:金银花, 1-咖啡酰奎宁酸
IUPAC:(1S,3R,4S,5R)-1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
IUPAC:(1S,3R,4S,5R)-1-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
InChI key:GWTUHAXUUFROTF-NCZKRNLISA-N

分子式:C16H18O9
分子量:354.311
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)C=Cc1ccc(O)c(O)c1)C(O)=O |w:12.12,wU:3.9,5.5,7.8,wD:3.23,1.0,(-3.55,5.11,;-4.08,3.66,;-3.09,2.48,;-3.62,1.03,;-5.13,.76,;-6.12,1.94,;-7.64,1.68,;-5.6,3.39,;-6.59,4.57,;-3.62,-.51,;-4.95,-1.28,;-6.28,-.51,;-4.95,-2.82,;-3.62,-3.59,;-3.62,-5.13,;-4.95,-5.9,;-4.95,-7.44,;-3.62,-8.21,;-3.62,-9.75,;-2.28,-7.44,;-.95,-8.21,;-2.28,-5.9,;-2.1,.76,;-1.11,1.94,;-1.57,-.68,)|
SMILES:O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OC(=O)C=Cc1ccc(O)c(O)c1)C(O)=O |w:12.12,wU:3.9,5.5,7.8,wD:3.23,1.0,(-3.55,5.11,;-4.08,3.66,;-3.09,2.48,;-3.62,1.03,;-5.13,.76,;-6.12,1.94,;-7.64,1.68,;-5.6,3.39,;-6.59,4.57,;-3.62,-.51,;-4.95,-1.28,;-6.28,-.51,;-4.95,-2.82,;-3.62,-3.59,;-3.62,-5.13,;-4.95,-5.9,;-4.95,-7.44,;-3.62,-8.21,;-3.62,-9.75,;-2.28,-7.44,;-.95,-8.21,;-2.28,-5.9,;-2.1,.76,;-1.11,1.94,;-1.57,-.68,)|

1-Caffeoylquinic acid 是一种有效的NF-κB 抑制剂，对 p105 的 RH 结构域显示高结合亲和力，Ki= 0.002 μM，结合能为 1.50 Kcal/mol。它抑制PD-1/PD-L1相互作用。它具有抗氧化应激能力。

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