ContaminantDB: Majaronin

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:47:42 UTC

Update Date

2016-11-09 01:18:12 UTC

Accession Number

CHEM026109

Identification

Common Name

Majaronin

Class

Small Molecule

Description

A trimethoxyflavone that is flavone substituted by methoxy groups at positions 7, 8 and 3' and hydroxy groups at positions 5, 6 and 4'.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,6,4'-Trihydroxy-7,8,3'-trimethoxyflavone	ChEBI
5,6-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one	ChEBI
Mucroflavone b	ChEBI
Thymonin	HMDB
Majoranin	ChEBI

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Mass

360.315 g/mol

Monoisotopic Mass

360.085 g/mol

CAS Registry Number

76844-67-2

IUPAC Name

5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one

Traditional Name

thymonin

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

InChI Key

BAIRXMVFPKLWSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
6-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:9582 )
trimethoxyflavone (CHEBI:9582 )
flavones (C10191 )
Flavones and Flavonols (LMPK12111474 )

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	0.069 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	35.48 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	splash10-001j-0209000000-61cc202a25f50826efa1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-03fr-2021190000-95ebb1cee77eb3b76a4f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-02453d986be155ce351b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0019000000-469fa85eff4063be1a26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wmi-1966000000-8109118f4352165e5568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-0be46164b0dca2bed638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-0019000000-7575c59bb70be2a0af53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05uu-1293000000-211f2f2bb29d6acbe78b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-1b2458f70b43c2827ff8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aou-0009000000-4c3c8fe1d4a9cb77292d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-ef0e36da9abfe27aa076	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-c383b2e8879413a775be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014s-0339000000-565bc170653b834a0cdf	Spectrum