CAS 51330-27-9 Soyasaponin I (HCID 122097)

基本情報

CAS: 51330-27-9
標準SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PTDAHAWQAGSZDD-IOVCITQVSA-N
分子式: C48H78O18
平均分子量: 943.1 g/mol
単同位体質量: 942.51881563

概要

Soyasaponin I is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(12)-beta-D-galactopyranosyl-(12)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a carbohydrate acid derivative and a trisaccharide derivative. It is functionally related to a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).

名称と識別子

優先名称: Soyasaponin I
IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
現地名: ソーヤサポニンBB
英語名: SOYASAPONIN I
分子式: C48H78O18
分子量: 943.13

名称と別名

Soyasaponin I51330-27-9DTXSID901031429CHEBI:9211(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acidRefChem:931997DTXCID501516449Soyasaponin Bbsoyasaponin 1SCM 3B

物性

構造計算による物性

XLogP: 2.4
極性表面積: 295 Å²
水素結合供与体数: 11
水素結合受容体数: 18
回転可能結合数: 9
重原子数: 66
形式電荷: 0
複雑度: 1,820

実験および物理化学的性質

Melting Point238 - 240 °C

Physical DescriptionSolid

物理化学的性質

融点: 220 · 220-222 °C(Solv: methanol (67-56-1))
沸点: 1024.2 · 1024.2±65.0 °C(Predicted)
比重(密度): 1.41 · 1.41
貯蔵温度: 2 · 2-8°C
溶解性: 1 mg/mL · エタノール：可溶1mg/mL 無色透明
酸解離定数(Pka): 2.76 · 2.76±0.70(Predicted)
外見: powder
色: White
由来生物: Glycine max (soybean)
安定性: Hygroscopic
主な用途: 食品および飲料
InChIKey: PTDAHAWQAGSZDD-IOVCITQVSA-N

安全と法規制

安全データ

wgk: 3
hs_code: 29389090
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

応用分野

使用Soyasaponin I has been used:to test its effect on migration and invasion of ovarian cancer cell linesas standard for the quantification of saponins from quinoa and fenugreek samplesas L-15 medium supplement for Zebrafish liver cell lines

一般的な説明Soyasaponin I is an oleanene-type triterpenoid aglycone and is a group B soyasaponin. It is an amphiphilic molecule and is metabolized by intestinal bacteria into sugars and aglycones.

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ソーヤサポニンBB