(2S)-3,4-Dihydro-2-(4-methoxyphenyl)-2H-1-benzopyran-7-ol
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Basic information
- CAS
76045-50-6- Standard SMILES
COc1ccc([C@@H]2CCc3ccc(O)cc3O2)cc1- InChIKey
JTPMXGZHRQYFTB-HNNXBMFYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Overview
Broussin is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It is functionally related to a (2S)-flavan.
Names & identifiers
- Preferred name
- (2S)-3,4-Dihydro-2-(4-methoxyphenyl)-2H-1-benzopyran-7-ol
- IUPAC
- (2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
- English name
- Broussin
- Molecular formula
- C16H16O3
- Molecular weight
- 256.29644
Names & synonyms
Broussin76045-50-67-Hydroxy-4'-methoxyflavanCHEBI:3185(2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-olDTXSID00331785RefChem:1049959DTXCID50282879(2S)-3,4-Dihydro-2-(4-methoxyphenyl)-2H-1-benzopyran-7-ol(S)-2-(4-Methoxyphenyl)chroman-7-ol(2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(4-methoxyphenyl)-, (2S)-
Show more names
C09505CHEMBL253563orb2893271SCHEMBL29366409LMPK12020232TN8756Q27105976
Database identifiers
- CAS
76045-50-6- PubChem CID
- 442277
- DTXSID
DTXSID00331785- ChEMBL
CHEMBL253563- ChEBI
CHEBI:3185- Nikkaji
- J2.770.069A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
Chemistry & industry
Additional notes
DefinitionChEBI: Broussin is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It is functionally related to a (2S)-flavan.
Related reactions
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Compound notes
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