Ombuin

Base Information

• Chemical Name: Ombuin
• CAS No.: 529-40-8
• Molecular Formula: C17H14 O7
• Molecular Weight: 330.294
• Hs Code.: 2914509090
• NSC Number: 675952
• UNII: Z3K3F0YR3W
• DSSTox Substance ID: DTXSID00200942
• Nikkaji Number: J832J
• Wikipedia: Ombuin
• Wikidata: Q7089950
• Metabolomics Workbench ID: 25735
• ChEMBL ID: CHEMBL75589
• Mol file: 529-40-8.mol

Synonyms:ombuine

Chemical Property of Ombuin

Chemical Property:

• Vapor Pressure: 6.08E-15mmHg at 25°C
• Melting Point: 229-230 °C
• Boiling Point: 593.7°Cat760mmHg
• PKA: 6.15±0.40(Predicted)
• Flash Point: 222.1°C
• PSA: 109.36000
• Density: 1.507g/cm³
• LogP: 2.59400
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 330.07395278
• Heavy Atom Count: 24
• Complexity: 517

Purity/Quality:

≥98% ^*data from raw suppliers

4',7-DIMETHOXY-3,3',5-TRIHYDROXYFLAVONE 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
• Uses: Ombuin is a synthetic flavonoid which displays activity as a potent mycobacterium tuberculosis inhibitor.

Technology Process of Ombuin

There total 25 articles about Ombuin 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: 90.0%

C24H20O7 → ombuin (529-40-8)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; ethanol; for 12h;

DOI:10.5012/jkcs.2018.62.1.19

Reference yield: 30.0%

quercetol (117-39-5,74893-81-5) + methyl iodide (74-88-4) → 2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-on (1486-70-0) + ombuin (529-40-8) + 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one (2068-02-2) + rhamnetin (90-19-7)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃; for 3h;

DOI:10.1007/s00044-019-02412-7

Reference yield: 30.0%

quercetol (117-39-5,74893-81-5) + methyl iodide (74-88-4) → 3,3'-di-O-methylquercetin (4382-17-6) + 3,4'-O-dimethylquercetin (33429-83-3) + ombuin (529-40-8) + 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one (2068-02-2) + ayanin (572-32-7) + 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one (6068-80-0)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃; for 3h;

DOI:10.1007/s00044-019-02412-7

upstream raw materials:

3'-hydroxy-3,5,7,4'-tetramethoxyflavone

2-benzoyloxy-1-(2,6-dihydroxy-4-methoxy-phenyl)-ethanone

quercetol

dimethyl sulfate

Downstream raw materials:

quercatin 7,4'-dimethyl ether triacetate

isorhynchospermin

retusin