Saponins

HCID 6540709CAS 11072-93-8

部分構造検索類似構造を探す

基本情報

標準SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChIKey: AXNVHPCVMSNXNP-ZELRDNAQSA-N
分子式: C55H86O24
平均分子量: 1,131.3 g/mol

概要

Saponins has been reported in Aesculus hippocastanum and Bobgunnia madagascariensis with data available.

名称と識別子

優先名称: Saponins
IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
英語名: sasanquasaponin
分子量: 0

名称と別名

Saponins(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acidSaponine(2S,3S,4S,5R,6R)-6-(((3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-((Z)-2-methylbut-2-enoyl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylic acidRefChem:931265DTXSID00109108232-462-68047-15-2Flogencylbeta-Aescinubeta-Aescusanbeta-Reparil

名称をさらに表示

beta Escinbeta-Aescinu [Czech]beta-Aescinbeta-EscinNSC 75865311072-93-8orb1223045SCHEMBL29434526

データベース識別子

CAS: 11072-93-8、26339-90-2、8047-15-2
PubChem CID: 6540709
ChEMBL: CHEMBL504794
EC Number: 232-462-6、600-985-2

物性

構造計算による物性

XLogP: 0.7
極性表面積: 388 Å²
水素結合供与体数: 13
水素結合受容体数: 24
回転可能結合数: 16
重原子数: 79
形式電荷: 0
複雑度: 2,300

実験および物理化学的性質

Chemical ClassesBiological Agents -> Plant Toxins

CosmeticsSurfactant; Cleansing

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3% (7 of 235) of reports.

Warning

H319 (96.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 235 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 3 件

Chemical: Saponins

REACH registered substance: Saponins (EC: 232-462-6)

Saponin: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryEssentially non-toxic by ingestion but powerful hemolytics by intravenous injection; [Merck Index] A strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 2 件

Eye Irrit. 2 (96.6%)

Acute Tox. 4 (100%)

毒性情報

Toxicity DataLCLo (rat) = 250 mg/m3/4hr

化学と産業

用途と製造

UsesGlycoside found in plants; Poisonous to lower life forms and used by the aborigines of South America for killing fish; [Merck Index]

Use ClassificationCosmetics -> Surfactant; Cleansing

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