Name: Vaccarin E
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214313205
Cas No:2252345-81-4
常用名:Vaccarin E
别名:王不留行黄酮苷 E
IUPAC:[(2R,3S,4S,5R,6S)-6-({6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
IUPAC:[(2R,3S,4S,5R,6S)-6-({6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
InChI key:CIVMKCGGDCNCEA-XSTIHWQGSA-N

分子式:C42H48O22
分子量:904.824
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COc1cc(CCC(=O)OC[C@H]2O[C@@H](Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
SMILES:COc1cc(CCC(=O)OC[C@H]2O[C@@H](Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O

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