Basic information
- CAS
142488-54-8- Standard SMILES
COc1cc2c(c(O)c1CC=C(C)C)C(=O)C(c1ccc(O)cc1O)CO2- InChIKey
PDKHNRSRVURSHL-UHFFFAOYSA-N- Molecular formula
- C21H22O6
- Average molar mass
- 370.4 g/mol
- Monoisotopic mass
- 370.14163842
Overview
Glyasperin B has been reported in Glycyrrhiza uralensis and Glycyrrhiza glabra with data available.
Names & identifiers
- Preferred name
- 3-(2,4-Dihydroxy-phenyl)-5-hydroxy-7-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one
- IUPAC
- 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Names & synonyms
3-(2,4-Dihydroxy-phenyl)-5-hydroxy-7-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-4-oneRefChem:1066430Glyasperin B142488-54-83-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-oneCHEMBL4640760SCHEMBL12866209SCHEMBL29516022DTXSID809314893-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chroman-4-one3-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one
Database identifiers
- CAS
142488-54-8- PubChem CID
- 480784
- DTXSID
DTXSID80931489- ChEMBL
CHEMBL4640760- Nikkaji
- J2.001.204H
Properties
Computed structural properties
- XLogP
- 4.5
- 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
- 557
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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