Saponins

HCID 6540709
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
11072-93-8
Standard 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
Molecular formula
C55H86O24
Average molar mass
1,131.3 g/mol

Overview

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

Names & identifiers

Preferred name
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
English name
sasanquasaponin
Molecular weight
0

Names & synonyms

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

Database identifiers

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

Properties

Computed structural properties

XLogP
0.7
Topological polar surface area
388 Ų
Hydrogen bond donors
13
Hydrogen bond acceptors
24
Rotatable bonds
16
Heavy atoms
79

Experimental & physicochemical properties

Chemical ClassesBiological Agents -> Plant Toxins
CosmeticsSurfactant; Cleansing
Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Safety & regulation

GHS classification

GHS Classification · 6 items

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

Hazard information

Regulatory Information · 3 items

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 items

Eye Irrit. 2 (96.6%)

Acute Tox. 4 (100%)

Toxicology

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

Chemistry & industry

Uses & manufacturing

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

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉零加一化工有限公司15972036926 15972036926 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…