Name: Gambogenic acid
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212658987
Cas No:173932-75-7
常用名:Gambogenic acid
IUPAC:(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
IUPAC:(2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
InChI key:RCWNBHCZYXWDOV-VSFMGBBVSA-N

分子式:C38H46O8
分子量:630.778
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:8.230182
SMILES:[H][C@@]12[#6]-[#6@H]-3-[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]-3=O |t:4,TLB:4:3:32:41.42,31:32:41.42:2.3.45,THB:5:32:41.42:2.3.45,42:1:4.5:33.45|
SMILES:[H][C@@]12[#6]-[#6@H]-3-[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]-3=O |t:4,TLB:4:3:32:41.42,31:32:41.42:2.3.45,THB:5:32:41.42:2.3.45,42:1:4.5:33.45|

Gambogenic acid 是黄藤中的一种有效成分，具有抗癌活性。它是特异性EZH2抑制剂，与 EZH2-SET 结构域的 Cys668 位点共价结合，诱导 EZH2 泛素化。

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