ContaminantDB: 5,7-Dimethylchrysin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:47:24 UTC

Update Date

2016-11-09 01:19:02 UTC

Accession Number

CHEM030282

Identification

Common Name

5,7-Dimethylchrysin

Class

Small Molecule

Description

A dimethoxyflavone that is the 5,7-dimethyl ether derivative of chrysin.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chrysin dimethyl ether	ChEBI
Chrysin 5,7-dimethyl ether	Kegg
5,7-Dimethoxy-2-phenyl-4H-1-benzopyran-4-one	HMDB
5,7-Dimethoxy-flavone	HMDB
Chrysin dimethylether	HMDB
Chrysin dme	HMDB
Dimethylchrysin	HMDB
5,7-Dimethoxyflavone	ChEBI

Chemical Formula

C₁₇H₁₄O₄

Average Molecular Mass

282.291 g/mol

Monoisotopic Mass

282.089 g/mol

CAS Registry Number

21392-57-4

IUPAC Name

5,7-dimethoxy-2-phenyl-4H-chromen-4-one

Traditional Name

5,7-dimethoxyflavone

SMILES

COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3

InChI Key

JRFZSUMZAUHNSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dimethoxyflavone (CHEBI:3684 )
flavones (C10029 )
Flavones and Flavonols (C10029 )
Flavones and Flavonols (LMPK12110188 )

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	0.016 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.65	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.36	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.9 m³·mol⁻¹	ChemAxon
Polarizability	29.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0890000000-42092025496e60f91eac	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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-qTof , Positive	splash10-00di-0900000000-1177e616621f731f6c9d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03di-0190000000-56264f09d165a4f86044	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0090000000-16a60e7200676e1e31cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0159-0090000000-2a053a4f139031963d8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0159-0090000000-2d56eb9c45b5be9aaf71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0090000000-08ef247066924cf66eb6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0090000000-e94764cbdcd8be05ecd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-0019000000-4bb060d211ea525c39b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-0009000000-f82e9eb20061963d1f0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0090000000-5fc7292331f1f76fc99a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0090000000-185f778a032930ee6111	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0159-0090000000-acf0b9cd032726878492	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0006-0090000000-ce3cf858295d5bfd1698	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00kr-0390000000-5c9b867185c06b44cefe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0390000000-2cab9d8aad62d5e3eef0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-c2e10bf36e84171e4fbd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-7a2c1475b181f25f7d11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-673cbfb0a8c5d3a60ee4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-7710cba540138e2d8e76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4970000000-4e2deaa85c178a6d65ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-808c80b0816e46cfc4a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-df95679e3ff7d9bcbd23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2890000000-5f4873d8d5a30804f434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-c44152ffeae3c0a6087e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-0090000000-51c02e9c4bd546320b35	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

HMDB0036620

FooDB ID

FDB015537

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001028

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5,7-Dimethylchrysin (CHEM030282)

Structure for CHEM030282: 5,7-Dimethylchrysin