Name: Dutomycin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219599612
Cas No:146663-67-4
常用名:Dutomycin
IUPAC:(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-2,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-4,5,7,10-tetraoxo-1,4,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoate
IUPAC:(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-2,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-4,5,7,10-tetraoxo-1,4,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl (2Z,4R)-2,4-dimethylhept-2-enoate
InChI key:XLXKPBAXLAAHEN-WNMWLNICSA-N

分子式:C44H54O17
分子量:854.899
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCC[C@@H](C)\C=C(\C)C(=O)O[C@@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@H]1CC[C@H](O[C@@H]2C(O)=C(C(C)=O)C(=O)[C@@]3(O)C(=O)c4c(O)c5C(=O)C=C(OC)C(=O)c5c(C)c4C[C@@]23O)O[C@@H]1C
SMILES:CCC[C@@H](C)\C=C(\C)C(=O)O[C@@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@H]1CC[C@H](O[C@@H]2C(O)=C(C(C)=O)C(=O)[C@@]3(O)C(=O)c4c(O)c5C(=O)C=C(OC)C(=O)c5c(C)c4C[C@@]23O)O[C@@H]1C

Dutomycin是SERPINB6抑制剂，结合常数 (KD) 为1.236 μM。它能够诱导癌细胞发生自噬 (autophagy) 和凋亡 (apoptosis)，并在斑马鱼异种移植模型中抑制癌细胞生长。Dutomycin有潜力用于癌症研究。

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