Name: Columbamine chloride
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT219540704
Cas No:2821793-99-9
常用名:Columbamine chloride
别名:Dehydroisocorypalmine chloride, Columbamin chloride
别名:Dehydroisocorypalmine chloride, Columbamin chloride
IUPAC:(2S,4R)-1-[(2S)-2-(4-{4-[({6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl}oxy)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(4-{4-[({6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl}oxy)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:XXWMEQMGQNHRAF-WFJRNIGCSA-N

分子式:C60H65FN12O7S
分子量:1117.32
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CN(c3nc(OC4CCOCC4)nc4c(OCc5ccc(cc5)-c5cn(nn5)[C@@H](C(C)C)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(cc5)-c5scnc5C)c(c(cc34)C3CC3)-c3c(C)c(F)cc4[nH]ncc34)[C@]([H])(CN1)C2
SMILES:[H][C@]12CN(c3nc(OC4CCOCC4)nc4c(OCc5ccc(cc5)-c5cn(nn5)[C@@H](C(C)C)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(cc5)-c5scnc5C)c(c(cc34)C3CC3)-c3c(C)c(F)cc4[nH]ncc34)[C@]([H])(CN1)C2

Columbamine chloride 是一种有机杂四环生物碱，是 Berberine 的代谢物，广泛存在于黄连、黄柏等毛茛科植物中。Columbamine chloride 诱导癌细胞凋亡，具有抗癌活性。Columbamine chloride 抑制细胞色素 P450 (CYP) 亚型 CYP3A4 (IC50 = 30.6 µM)。Columbamine chloride 具有抗氧化、抗炎、抗真菌、抗原虫、保肝、保神经、降血脂、降血糖等生物活性。

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