Name: Simvastatin Acyl-β-D-glucuronide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214323859
Cas No:463962-56-3
常用名:Simvastatin Acyl-β-D-glucuronide
常用名:Simvastatin Acyl-β-D-glucuronide
IUPAC:(2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:PBLYTKVVBICSHZ-DBGCAFMXSA-N

分子式:C31H48O12
分子量:612.713
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)OC(=O)C(C)(C)CC |c:6,9|
SMILES:[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)OC(=O)C(C)(C)CC |c:6,9|

Simvastatin Acyl-β-D-glucuronide, a metabolite formed from Simvastatin, acts as a competitive inhibitor of HMG-CoA reductase, showcasing a potent Ki of 0.2 nM.

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