alpha-Escin

Base Information

• Chemical Name: alpha-Escin
• CAS No.: 123748-68-5
• Molecular Formula: C55H86 O24
• Molecular Weight: 1131.26000
• European Community (EC) Number: 266-482-1,683-254-0
• UNII: LB5DJT9FIW
• DSSTox Substance ID: DTXSID701026284
• Nikkaji Number: J501.024A,J547.052H,J764.383G
• Wikipedia: Aescin
• Wikidata: Q27282901
• Metabolomics Workbench ID: 140463
• ChEMBL ID: CHEMBL507233
• Mol file: 123748-68-5.mol

Synonyms:escin Ia;escin-Ia

Chemical Property of alpha-Escin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 224～227℃
• Boiling Point: 1140.6oC at 760 mmHg
• PKA: 2.63±0.70(Predicted)
• Flash Point: 311.8oC
• PSA: 388.04000
• Density: 1.46
• LogP: -1.32110
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 16
• Exact Mass: 1130.55090361
• Heavy Atom Count: 79
• Complexity: 2300

Purity/Quality:

98% ^*data from raw suppliers

EscinIA 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Plant Oils and Extracts
• Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
• Isomeric SMILES: C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
• Recent ClinicalTrials: Escin in Patients With Covid-19 Infection
• Recent EU Clinical Trials: A phase IIa, single-center, randomized, reference-controlled, observer-blind trial to assess the efficacy of a topical Aescin formulation in experimentally induced itch, wheal and flare reactions in patients with type-I allergy