4-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyloxy)cyclohexane-1-carboxylic acid, 4-O-Caffeoyl-3-O-syringoylquinic acid
HIT218679433
sdf文件结构编辑类似物检索
HIT ID: HIT218679433
Cas No:
分子式: C25H26O13
分子量: 534.47
常用名: 4-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyloxy)cyclohexane-1-carboxylic acid, 4-O-Caffeoyl-3-O-syringoylquinic acid
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 4-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyloxy)cyclohexane-1-carboxylic acid
SMILES: COc1cc(cc(OC)c1O)C(=O)OC1CC(O)(CC(O)C1OC(=O)C=Cc1ccc(O)c(O)c1)C(O)=O
InChI key: PYGQEDZSTFIHHP-UHFFFAOYSA-N
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