Basic information
- CAS
6805-41-0- 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)CCC(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.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)CCC(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
YFESOSRPNPYODN-RSMWSHJLSA-N- Molecular formula
- C110H172O48
- Average molar mass
- 2,262.5 g/mol
- Monoisotopic mass
- 2,261.1018072
Overview
Sodium aescinate is under investigation in clinical trials for its potential to treat cerebral conditions, including NCT04247659 (studying the relationship between asymmetric vascular sign of cortex and prognosis in massive cerebral infarction) and NCT05263167 (aimed at reducing edema after intracerebral hemorrhage).
Names & identifiers
- Preferred name
- Escin
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(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;(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-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
- Escin
- Molecular formula
- C55H86O24
- Molecular weight
- 1131.26
Names & synonyms
Amorphous aescinRepariluEscinaRUU8G67GQMDTXSID901021535opino biomoopino-biomoRefChem:921154DTXCID701506551229-880-66805-41-0beta Aescin
Show more names
AESCIN044BETA-AESCINEscineHorse Chestnut seed extractEscin PowderEscin USP/EP/BPAesculus hippocastanum L.
EscinEskuzanFepalitanFeparilopinobiomoEscina [Italian]Reparilu [Czech]EINECS 229-880-6
Database identifiers
- CAS
6805-41-0- PubChem CID
- 6433489
- DTXSID
Properties
Computed structural properties
- Topological polar surface area
- 776 Ų
- Hydrogen bond donors
- 26
- Hydrogen bond acceptors
- 48
- Rotatable bonds
- 32
- Heavy atoms
- 158
- Formal charge
- 0
- Complexity
- 2,300
Experimental & physicochemical properties
CosmeticsTonic
Physicochemical properties
- Melting point
- 224.5 °C · 224.5°C
- Boiling point
- 764.81 °C · 764.81°C (rough estimate)
- Density
- 1.12 · 1.1200 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- Soluble in methanol.
- form
- powder
- color
- white
- biological source
- plant (Aesculus chinensis)
- Merck
- 13 · 13,3730
- Stability
- Hygroscopic
- Cosmetics Ingredients Functions
- TONIC
- InChIKey
- AXNVHPCVMSNXNP-YSYFQUGBSA-N
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 231) of reports.
Warning
H302+H332 (46.8%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 231 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Escin
REACH registered substance: Escin (EC: 229-880-6)
Escin: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (99.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- KF6296000
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 22-20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Storage Class
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that affect the rate or intensity of cardiac contraction, blood vessel diameter, or blood volume.
Uses & manufacturing
Use ClassificationCosmetics -> Tonic
Applications
Usesmembrane permeabilizer
Usesescin is a saponin occurring in the seed of the horse chestnut tree.
UsesEscin, a natural mixture of triterpenoid saponins isolated from horse chestnut (Aesculus hippocastanum) seeds, is used and studied as a vasoprotective anti-inflammatory, anti-edematous and anti-nociceptive agent. It may be used to study its pharmacokinetics, safety and efficacy as a chemosensitizer and modulator of NF-κ B cell signaling.
General DescriptionThis substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
成都普瑞法科技开发有限公司
Related reactions
1 records
Compound notes
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