Name: Methyl betulonate
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218654784
Cas No:4356-31-4
常用名:Methyl betulonate
别名:Methyl 3-oxolup-20(29)-en-28-oate, Betulonic acid methyl ester
别名:Methyl 3-oxolup-20(29)-en-28-oate, Betulonic acid methyl ester
IUPAC:methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
IUPAC:methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
InChI key:XXCPTCZYFSRIGU-DSBZJMBESA-N

分子式:C31H48O3
分子量:468.722
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=C
SMILES:[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=C

Methyl betulonate (Betulonic acid methyl ester) 属于三萜类化合物。该化合物能够抑制8种肿瘤细胞系（包括耐药性肿瘤）以及2种正常成纤维细胞系的细胞增殖，其半抑制浓度（IC50s）均超过50.0 μM。

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