Name: Tryprostatin A
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT213887312
Cas No:171864-80-5
常用名:Tryprostatin A
IUPAC:(3S,8aS)-3-{[6-methoxy-2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
IUPAC:(3S,8aS)-3-{[6-methoxy-2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
InChI key:XNRPVPHNDQHWLJ-PMACEKPBSA-N

分子式:C22H27N3O3
分子量:381.476
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 |wD:8.7,12.16,(3.93,-6.82,;3.93,-5.28,;2.59,-4.51,;2.59,-2.97,;1.26,-2.2,;-.07,-2.97,;-1.54,-2.49,;-2.02,-1.02,;-3.52,-.7,;-4.55,-1.85,;-6.06,-1.53,;-7.09,-2.67,;-6.53,-.06,;-7.94,.56,;-7.78,2.09,;-6.27,2.41,;-5.5,1.08,;-4,.76,;-2.97,1.9,;-2.44,-3.74,;-3.98,-3.74,;-4.75,-5.07,;-6.29,-5.07,;-7.06,-6.4,;-7.06,-3.74,;-1.54,-4.98,;-.07,-4.51,;1.26,-5.28,)|
SMILES:COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 |wD:8.7,12.16,(3.93,-6.82,;3.93,-5.28,;2.59,-4.51,;2.59,-2.97,;1.26,-2.2,;-.07,-2.97,;-1.54,-2.49,;-2.02,-1.02,;-3.52,-.7,;-4.55,-1.85,;-6.06,-1.53,;-7.09,-2.67,;-6.53,-.06,;-7.94,.56,;-7.78,2.09,;-6.27,2.41,;-5.5,1.08,;-4,.76,;-2.97,1.9,;-2.44,-3.74,;-3.98,-3.74,;-4.75,-5.07,;-6.29,-5.07,;-7.06,-6.4,;-7.06,-3.74,;-1.54,-4.98,;-.07,-4.51,;1.26,-5.28,)|

Tryprostatin A is an inhibitor of breast cancer resistance protein and, along with tryprostatin B, is an indole alkaloid-based fungal product that inhibits the mammalian cell cycle at the G2/M phase.

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