Viscumneoside III
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside
基本情報
- CAS
118985-27-6- 標準SMILES
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)cc3O2)ccc1O- InChIKey
BYALYZGUSBVZQP-UHFFFAOYSA-N- 分子式
- C27H32O15
- 平均分子量
- 596.5 g/mol
- 単同位体質量
- 596.17412031
名称と識別子
- 優先名称
- 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside
- IUPAC
- 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
- 現地名
- Viscumneoside III
- 英語名
- viscumneoside III
- 分子式
- C27H32O15
- 分子量
- 596.54
名称と別名
SCHEMBL27577786DTXSID10922825MSK197400DA-686045-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosideViscumneoside IIIviscumneoside III4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S)-
データベース識別子
- CAS
118985-27-6- PubChem CID
- 195287
- DTXSID
DTXSID10922825
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 234 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 15
- 回転可能結合数
- 8
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 924
物理化学的性質
- 沸点
- 955.4 · 955.4±65.0 °C(Predicted)
- 比重(密度)
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 7.14 · 7.14±0.40(Predicted)
- 外見
- Solid
- 色
- Off-white to light yellow
化学と産業
補足説明
定義ChEBI: A viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta- stereo>D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism.
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