Name: Bruceoside B
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219227665
Cas No:69687-69-0
常用名:Bruceoside B
别名:鸦胆子苷 B
IUPAC:methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4,11-dioxo-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
IUPAC:methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4,11-dioxo-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
InChI key:JMEAKUYWADWLJX-PKMWWCJOSA-N

分子式:C32H42O16
分子量:682.672
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12[C@@H](OC(=O)C=C(C)C)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@]1(OC[C@@]234)C(=O)OC
SMILES:[H][C@]12[C@@H](OC(=O)C=C(C)C)C(=O)O[C@]3([H])C[C@@]4([H])C(C)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C[C@]4(C)[C@@]4([H])[C@@H](O)[C@H](O)[C@]1(OC[C@@]234)C(=O)OC

Bruceoside B (鸦胆子苷 B)是来自于Brucea javanica的三萜皂苷，具有潜在的抗癌活性，能够抑制InhA酶（Mycobacterium enoyl acyl carrier protein reductase）并且起到抗结核的作用。

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