ChemFOnt: Showing chemical card for 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone (CFc000336181)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:10 UTC

Chemfont ID

CFc000336181

Molecule Identification

Common Name

4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone

Definition

4',5-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone, also known as ddmdf cpd, is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 4',5-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone is considered to be a flavonoid lipid molecule. 4',5-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4',5-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone can be found in spinach, which makes 4',5-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DDMDF CPD	HMDB
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone	HMDB

Chemical Formula

C₁₈H₁₄O₈

Average Molecular Weight

358.299

Monoisotopic Molecular Weight

358.068867424

IUPAC Name

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one

CAS Registry Number

93078-84-3

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O

InChI Identifier

InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3

InChI Key

QDUQFPNXGXDSQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113021 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0029272)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.34	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.88 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029272

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259873

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone (CFc000336181)

MOL for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D MOL for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D SDF for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D-SDF for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

PDB for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D PDB for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

SMILES for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

INCHI for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

Structure for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D Structure for CFc000336181 (4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)