Topazolin
Basic information
- CAS
109605-79-0- Standard SMILES
COc1c(-c2ccc(O)cc2)oc2cc(O)c(CC=C(C)C)c(O)c2c1=O- InChIKey
VVXGFIWLFZMBCJ-UHFFFAOYSA-N- Molecular formula
- C21H20O6
- Average molar mass
- 368.4 g/mol
- Monoisotopic mass
- 368.12598835
Overview
Topazolin has been reported in Glycyrrhiza uralensis, Glycyrrhiza aspera, and Lupinus luteus with data available.
Names & identifiers
- Preferred name
- Topazolin
- IUPAC
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
- English name
- TOPAZOLIN
- Molecular formula
- C21H20O6
- Molecular weight
- 368.38
Names & synonyms
Topazolin109605-79-05,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-oneDTXSID401489905,7-Dihydroxy-2-(4-hydroxy-phenyl)-3-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-4-oneRefChem:190411DTXCID8071481CHEMBL3810179orb1681561SCHEMBL12866240SCHEMBL302665326-prenylkaempferol-3-methyl ether
Show more names
3-Methoxy-6-(3-methyl-2-butenyl)-4',5,7-trihydroxyflavone4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methyl-2-buten-1-yl)-
JEA60579BDBM50539740LMPK12112682TN5152AKOS040762434DA-58653HY-133169CS-0112872
Database identifiers
- CAS
109605-79-0- PubChem CID
- 5481965
- DTXSID
DTXSID40148990- ChEMBL
CHEMBL3810179- Nikkaji
- J418.190E
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 612
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Boiling point
- 617 · 617.0±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 6.86 · 6.86±0.40(Predicted)
Chemistry & industry
Applications
UsesTopazolin is a flavone. Topazolin has weak fungi-toxic activity against Cladosporium herbarum AHU 9262[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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