30-Hydroxygambogic acid
HIT214312472
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HIT ID: HIT214312472
Cas No: 881027-36-7
分子式: C38H44O9
分子量: 644.761
常用名: 30-Hydroxygambogic acid
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2E)-4-[(2S,8S,17S)-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-(hydroxymethyl)but-2-enoic acid
IUPAC: (2E)-4-[(2S,8S,17S)-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-(hydroxymethyl)but-2-enoic acid
SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-c2c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8][C@@]45[#6]6-[#6]-[#6@@H](-[#6]=[#6]4-[#6](=O)-c3c(-[#8])c2-[#6]=[#6]1)-[#6](=O)C5([#6]\[#6]=[#6](/[#6]-[#8])-[#6](-[#8])=O)[#8]C6([#6])[#6] |c:22,33,TLB:22:21:18:43.44,23:18:20.21.32:43.44,35:34:19.20:22.23,43:34:19.20:22.23,THB:17:18:20.21.32:43.44|
SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-c2c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8][C@@]45[#6]6-[#6]-[#6@@H](-[#6]=[#6]4-[#6](=O)-c3c(-[#8])c2-[#6]=[#6]1)-[#6](=O)C5([#6]\[#6]=[#6](/[#6]-[#8])-[#6](-[#8])=O)[#8]C6([#6])[#6] |c:22,33,TLB:22:21:18:43.44,23:18:20.21.32:43.44,35:34:19.20:22.23,43:34:19.20:22.23,THB:17:18:20.21.32:43.44|
InChI key: MNNVIONVHRRQPF-CCXRYARJSA-N
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