Anti-inflammatory agent 44
HIT217583678
sdf文件结构编辑类似物检索
HIT ID: HIT217583678
Cas No: 1005416-14-7
分子式: C43H48O25
分子量: 964.832
常用名: Anti-inflammatory agent 44
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: [(2R,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
IUPAC: [(2R,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: COc1c(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
SMILES: COc1c(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O
InChI key: FIYDHKILJOOOJT-OFGOMLKVSA-N
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