Scoparin

Base Information

Chemical Name:Scoparin
CAS No.:301-16-6
Molecular Formula:C22H22 O11
Molecular Weight:462.41
Hs Code.:
UNII:DR3Y9P779Q
DSSTox Substance ID:DTXSID90952509
Metabolomics Workbench ID:23838
Nikkaji Number:J11.401D
NSC Number:167408
Wikidata:Q27276557
Mol file:301-16-6.mol

Synonyms:Scoparin;Scoparoside;Scoparine;UNII-DR3Y9P779Q;DR3Y9P779Q;301-16-6;NSC 167408;Chrysoeriol 8-C-glucoside;4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-;NSC-167408;SCOPARIN [MI];SCHEMBL993192;CHEBI:177069;FS-8592;8-C-beta-D-GLUCOPYRANOSYLCHRYSOERIOL;8-C-.BETA.-D-GLUCOPYRANOSYLCHRYSOERIOL;Q27276557;4H-1-Benzopyran-4-one, 8-.beta.-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-;5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Suppliers and Price of Scoparin

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 6 raw suppliers

Chemical Property of Scoparin

Chemical Property:

Vapor Pressure:9.99E-26mmHg at 25°C
Melting Point:253°
Boiling Point:781.6°Cat760mmHg
PKA:6.24±0.40(Predicted)
Flash Point:273.9°C
PSA：190.28000
Density:1.649g/cm³
LogP:0.10030
XLogP3:0.2
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:4
Exact Mass:462.11621151
Heavy Atom Count:33
Complexity:744

Purity/Quality:: ≥98% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
Isomeric SMILES:COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Technology Process of Scoparin

There total 4 articles about Scoparin 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: 53.0%

: C₁₆H₁₄O₇

: UDP-glucose

: 20013-23-4
3'-methoxy-5,7,4'-trihydroxyflavone 6-C-β-D-glucopyranoside

: 301-16-6
chrysoeriol 8-C-glucoside

Guidance literature:: With recombinant Oryza sativa C-glycosyltransferase; In ethanol; at 30 ℃; pH=7.5; Enzymatic reaction;
DOI:10.1016/j.phytochem.2016.02.013

Reference yield:

: 18065-05-9
1-[2,4-bis(benzyloxy)-6-hydroxyphenyl]ethanone

: 20013-23-4
3'-methoxy-5,7,4'-trihydroxyflavone 6-C-β-D-glucopyranoside

: 301-16-6
chrysoeriol 8-C-glucoside

Guidance literature:: Multi-step reaction with 4 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / Reflux

2: potassium hydroxide / pyridine / 1 h / 85 °C / Inert atmosphere

3: hydrogen; palladium 10% on activated carbon / methanol; tetrahydrofuran

4: recombinant Oryza sativa C-glycosyltransferase / ethanol / 30 °C / pH 7.5 / Enzymatic reaction

With dmap; palladium 10% on activated carbon; hydrogen; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; potassium hydroxide; In tetrahydrofuran; pyridine; methanol; ethanol; dichloromethane; 2: |Baker-Venkataraman Rearrangement;
DOI:10.1016/j.phytochem.2016.02.013

Reference yield:

: C₃₀H₂₆O₇

: 20013-23-4
3'-methoxy-5,7,4'-trihydroxyflavone 6-C-β-D-glucopyranoside

: 301-16-6
chrysoeriol 8-C-glucoside

Guidance literature:: Multi-step reaction with 3 steps

1: potassium hydroxide / pyridine / 1 h / 85 °C / Inert atmosphere

2: hydrogen; palladium 10% on activated carbon / methanol; tetrahydrofuran

3: recombinant Oryza sativa C-glycosyltransferase / ethanol / 30 °C / pH 7.5 / Enzymatic reaction

With palladium 10% on activated carbon; hydrogen; potassium hydroxide; In tetrahydrofuran; pyridine; methanol; ethanol; 1: |Baker-Venkataraman Rearrangement;
DOI:10.1016/j.phytochem.2016.02.013