Name: Isogambogic acid
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214317377
Cas No:149655-52-7
常用名:Isogambogic acid
IUPAC:(2E)-4-[(1S,2S,8R,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
IUPAC:(2E)-4-[(1S,2S,8R,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
InChI key:GEZHEQNLKAOMCA-FGXMQXHQSA-N

分子式:C38H44O8
分子量:628.762
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12[#6]C3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6][C@@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](/[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |c:13,t:5,TLB:35:34:6.5:2.1,32:33:3.46.2:43.42,5:3:33:43.42,42:34:6.5:2.1,THB:6:33:3.46.2:43.42,43:1:6.5:34.46|
SMILES:[H][C@@]12[#6]C3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6][C@@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](/[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |c:13,t:5,TLB:35:34:6.5:2.1,32:33:3.46.2:43.42,5:3:33:43.42,42:34:6.5:2.1,THB:6:33:3.46.2:43.42,43:1:6.5:34.46|

Isogambogic acid shows cytotoxic activiity against KB and drug-resistant KB-V1 cell lines.

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