Paniculatin

Base Information

• Chemical Name: Paniculatin
• CAS No.: 32361-88-9
• Molecular Formula: C27H30 O15
• Molecular Weight: 594.526
• DSSTox Substance ID: DTXSID301132166
• Nikkaji Number: J17.747D
• Wikidata: Q27107614
• Metabolomics Workbench ID: 68310
• Mol file: 32361-88-9.mol

Synonyms:paniculatin

Chemical Property of Paniculatin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 228-230 °C
• Boiling Point: 974.7°Cat760mmHg
• PKA: 5.65±0.20(Predicted)
• Flash Point: 323.7°C
• PSA: 271.20000
• Density: 1.758g/cm³
• LogP: -2.39340
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 5
• Exact Mass: 594.15847025
• Heavy Atom Count: 42
• Complexity: 987

Purity/Quality:

PANICULATIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Technology Process of Paniculatin

There total 2 articles about Paniculatin 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:

6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone undecaacetate (49584-90-9) → 6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone (32361-88-9)

Guidance literature:

6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone undecaacetate; With sodium methylate; In methanol; at 20 ℃; for 1h;

In methanol;

DOI:10.1055/s-0030-1257859

Reference yield:

C29H38O17 (1259091-64-9) → 6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone (32361-88-9)

Guidance literature:

With hydrogenchloride; water; In 1,4-dioxane; methanol; for 1h; Reflux;

DOI:10.1055/s-0030-1257859

Reference yield:

6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone (32361-88-9) → 5,7-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-on (446-72-0)

Guidance literature:

With hydrogen iodide; phenol; Heating;

upstream raw materials:

C₂₉H₃₈O₁₇

6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone undecaacetate

Downstream raw materials:

6,8-di-C-β-D-glucopyranosyl-4',5,7-trihydroxyisoflavone undecaacetate

5,7-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-on

Refernces