ContaminantDB: Flavanon

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:42:13 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045801

Identification

Common Name

Flavanon

Class

Small Molecule

Description

The simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,3-Dihydro-2-phenyl-4H-1-benzopyran-4-one	ChEBI
2,3-Dihydroflavone	ChEBI
(+-)-Flavanone	MeSH
Flavanone, (+-)-isomer	MeSH
Flavanone, 2-(14)C-labeled	MeSH
Flavanone, (S)-isomer	MeSH
Flavanone, (R)-isomer	MeSH

Chemical Formula

C₁₅H₁₂O₂

Average Molecular Mass

224.255 g/mol

Monoisotopic Mass

224.084 g/mol

CAS Registry Number

487-26-3

IUPAC Name

2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

flavanone, (+-)-

SMILES

O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

InChI Key

ZONYXWQDUYMKFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

Flavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavanones (CHEBI:5070 )
a flavanone (CPD-2043 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.35 m³·mol⁻¹	ChemAxon
Polarizability	24.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fmi-5940000000-e17d0ef12d38bd010c23	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0umi-6930000000-33c3da1c24f69b774c3d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4950000000-fc2384622ff2e0f0d4c6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 15V, positive	splash10-03di-0190000000-cc3a57836c4644cec55c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 15V, positive	splash10-03di-0590000000-5374aa4b10da81fcc697	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-00di-1900000000-6b55e3e343175cc320a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-00b9-0690000000-4140222c7716c094b9f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0090000000-8c344400d70bfc560a34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0fb9-4900000000-99438751586f9c0ec2a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0890000000-fb05fc3d6d9200657482	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0ufr-1910000000-297a8140fde122ba6bc2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0090000000-aa0cdfc18152b6720769	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-00b9-0790000000-fc45d4f80fbd5cce1e39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0fmi-1900000000-f76ccb3732d7f2ec8fe5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-00b9-0790000000-98c65ffca12e3cac8b9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-00di-1900000000-64d8c7742e1838577cf1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0190000000-5cfae2dd012bdee6938d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0ufr-6900000000-414a4968853de9439626	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0290000000-b99cef665848d44c68e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05dl-4970000000-ca122e6f4c5d0f52b3b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9600000000-b28dd45445dcd697af0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-e35c1e3492523e9f8a56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1290000000-dd9fde965f9a5ee13c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-9810000000-bf59a222a0768e6040d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-1144fd795f3b4afd2ee3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fs-0940000000-138ff6a2fdcc7da0ee85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-7fc663b595a7f1709dfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-cc3ac0748143a00daf87	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB003938

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

FLAVANONES

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Flavonoid

Chemspider ID

Not Available

ChEBI ID

5070

PubChem Compound ID

10251

Kegg Compound ID

C00766

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Flavanon (CHEM045801)

Structure for CHEM045801: Flavanon