Name: Scutebarbatine B
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212665894
Cas No:905929-95-5
常用名:Scutebarbatine B
别名:半枝莲碱 B
IUPAC:(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate
IUPAC:(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(1E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate
InChI key:QSKVSBUCFQUTSW-IWSWVWQKSA-N

分子式:C33H35NO7
分子量:557.643
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:5.218537
SMILES:CC1=CCC[C@@H]2[C@@](C)(\C=C\C3=CC(=O)OC3)[C@@](C)(O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@]12C |t:1,10|
SMILES:CC1=CCC[C@@H]2[C@@](C)(\C=C\C3=CC(=O)OC3)[C@@](C)(O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@]12C |t:1,10|

Scutebarbatine B shows weak cytotoxicity with IC50 values ranging from 35.11 to 42.73 μM against K562 cell lines and HL60 cell lines.

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