1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one

HCID 133775CAS 81861-73-6

基本信息

标准SMILES: O=C(CC(O)c1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: PXLWOFBAEVGBOA-VSTWLLMASA-N
分子式: C21H24O10
平均分子量: 436.4 g/mol
单同位素质量: 436.13694697

概述

1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one has been reported in Pterocarpus marsupium with data available.

名称与标识

首选名称: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one
IUPAC: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one
英文名: pterosupin
分子式: C21H24O10
分子量: 436.40926

名称与别名

1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-oneSCHEMBL599068DTXSID3010022761-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-1,5-Anhydro-1-{2,6-dihydroxy-3-[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}hexitol(1S)-1,5-Anhydro-1-{2,6-dihydroxy-3-[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol1-(2,4-Dihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)-3-hydroxy-3-(4-hydroxyphenyl)propan-1-onepterosupin

数据库标识

CAS: 81861-73-6
PubChem CID: 133775
DTXSID: DTXSID301002276
Nikkaji: J869.489C

性质

结构计算性质

XLogP: -0.6
极性表面积: 188 Å²
氢键供体: 8
氢键受体: 10
可旋转键: 6
重原子: 31
形式电荷: 0
复杂度: 595

关联笔记

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