Name: 3,5-Di-O-caffeoylquinic acid methyl ester
Rating: 5 (10 reviews)

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HIT ID:HIT212524920
Cas No:159934-13-1
常用名:3,5-Di-O-caffeoylquinic acid methyl ester
常用名:3,5-Di-O-caffeoylquinic acid methyl ester
别名:金银花
IUPAC:methyl (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylate
IUPAC:methyl (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylate
InChI key:VEBNYMXKXIIGFX-VOHNXBSUSA-N

分子式:C26H26O12
分子量:530.482
氢键供体数 (HBD):6
氢键受体数 (HBA):9
LogP:2.304
SMILES:COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |wU:4.3,7.7,wD:4.4,21.22,23.26,(18.79,-4.46,;18.02,-5.79,;18.79,-7.13,;20.33,-7.13,;18.02,-8.46,;17.25,-7.13,;19.35,-9.23,;19.35,-10.77,;20.68,-11.54,;22.06,-10.76,;22.06,-9.22,;23.39,-11.54,;24.73,-10.77,;26.06,-11.54,;26.06,-13.08,;27.39,-13.86,;28.72,-13.09,;30.05,-13.86,;28.73,-11.55,;30.06,-10.78,;27.39,-10.78,;18.02,-11.54,;18.02,-13.08,;16.68,-10.77,;16.68,-9.23,;15.35,-11.54,;14,-10.76,;14,-9.22,;12.67,-11.54,;11.34,-10.77,;10,-11.54,;10.01,-13.08,;8.68,-13.86,;7.34,-13.09,;6.01,-13.86,;7.34,-11.55,;6,-10.78,;8.67,-10.78,)|
SMILES:COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |wU:4.3,7.7,wD:4.4,21.22,23.26,(18.79,-4.46,;18.02,-5.79,;18.79,-7.13,;20.33,-7.13,;18.02,-8.46,;17.25,-7.13,;19.35,-9.23,;19.35,-10.77,;20.68,-11.54,;22.06,-10.76,;22.06,-9.22,;23.39,-11.54,;24.73,-10.77,;26.06,-11.54,;26.06,-13.08,;27.39,-13.86,;28.72,-13.09,;30.05,-13.86,;28.73,-11.55,;30.06,-10.78,;27.39,-10.78,;18.02,-11.54,;18.02,-13.08,;16.68,-10.77,;16.68,-9.23,;15.35,-11.54,;14,-10.76,;14,-9.22,;12.67,-11.54,;11.34,-10.77,;10,-11.54,;10.01,-13.08,;8.68,-13.86,;7.34,-13.09,;6.01,-13.86,;7.34,-11.55,;6,-10.78,;8.67,-10.78,)|

3,5-Di-O-caffeoylquinic acid methyl ester exhibits potent inhibitory activities against the formation of advanced glycation end products (AGEs); it exhibits cytotoxicity actions against human cervix carcinoma HeLa cells. 3,5-Di-O-caffeoylquinic acid methyl ester shows high efficiency and low toxicity with antivirus activity against RSV.

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