herbacetin-3,8-diglucopyranoside
HIT213890902
sdf文件结构编辑类似物检索
HIT ID: HIT213890902
Cas No: 99224-12-1
分子式: C54H58O34
分子量: 1251.024
常用名: herbacetin-3,8-diglucopyranoside
常用名: herbacetin-3,8-diglucopyranoside
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 7-({[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}peroxy)-5-hydroxy-2-(4-hydroxyphenyl)-3,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one
IUPAC: 7-({[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}peroxy)-5-hydroxy-2-(4-hydroxyphenyl)-3,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one
SMILES: OC[C@H]1O[C@@H](Oc2c(OOC[C@H]3O[C@@H](Oc4c(O)cc(O)c5c4oc(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5=O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c3c2oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
SMILES: OC[C@H]1O[C@@H](Oc2c(OOC[C@H]3O[C@@H](Oc4c(O)cc(O)c5c4oc(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5=O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c3c2oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI key: PNSSLYUYAOAPRX-UPRIZSNGSA-N
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