Apometzgerin
Basic information
- CAS
76900-87-3- Standard SMILES
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(O)c1OC- InChIKey
FVFZGRNGSUVGKQ-UHFFFAOYSA-N- Molecular formula
- C17H14O7
- Average molar mass
- 330.29 g/mol
- Monoisotopic mass
- 330.07395278
Overview
Apometzgerin is an ether and a member of flavonoids.
Names & identifiers
- Preferred name
- Apometzgerin
- IUPAC
- 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
- English name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl) -
- Molecular formula
- C17H14O7
- Molecular weight
- 330.29
Names & synonyms
Apometzgerin76900-87-35,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)chromen-4-oneTricetin 3',4'-dimethyl ether4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-CHEMBL3933594SCHEMBL29574485DTXSID10227701CHEBI:185408LMPK121108794H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-5,7,3'-trihydroxy-4',5'-dimethoxyflavone
Show more names
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl) -
5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-4H-1-benzopyran-4-one
Database identifiers
- CAS
76900-87-3- PubChem CID
- 5488643
- DTXSID
DTXSID10227701- ChEMBL
CHEMBL3933594- ChEBI
CHEBI:185408- Nikkaji
- J3.233.457A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 505
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Boiling point
- 603.1 · 603.1±55.0 °C(Predicted)
- Density
- 1.483 · 1.483±0.06 g/cm3(Predicted)
- pka
- 6.48 · 6.48±0.40(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Apometzgerin is a member of flavonoids and an ether.
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