Actein

Base Information

• Chemical Name: Actein
• CAS No.: 18642-44-9
• Deprecated CAS: 1140532-54-2
• Molecular Formula: C37H56O11
• Molecular Weight: 676.845
• Hs Code.: 2938900000
• European Community (EC) Number: 606-083-5
• UNII: I14QO4LW9V
• DSSTox Substance ID: DTXSID7033153
• Wikidata: Q27138579
• Metabolomics Workbench ID: 131677
• ChEMBL ID: CHEMBL3391990
• Mol file: 18642-44-9.mol

Synonyms:actein

Chemical Property of Actein

Chemical Property:

• Appearance/Colour: Brown powder
• Melting Point: 246-250 °C
• Refractive Index: 1.61
• PKA: 12.14±0.70(Predicted)
• PSA: 156.67000
• Density: 1.368 g/cm³
• LogP: 3.02860
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 676.38226260
• Heavy Atom Count: 48
• Complexity: 1390

Purity/Quality:

99%, ^*data from raw suppliers

Actein ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
• Isomeric SMILES: C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
• Uses: Actein is used as a gamma secretase modulators derived from botanicals.

Technology Process of Actein

There total 1 articles about Actein which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

cimicifugoside (66176-93-0) → Actein (18642-44-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 24h;

DOI:10.1248/cpb.46.467

Reference yield:

methanol (67-56-1) + Actein (18642-44-9) → 2S-actein methyl ether + 2R-actein methyl ether

Guidance literature:

With toluene-4-sulfonic acid; for 6.5h; Ambient temperature;

DOI:10.1248/cpb.46.467

upstream raw materials:

cimicifugoside

Refernces