ChemFOnt: Showing chemical card for 4-Methylaesculetin (CFc000333293)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:14 UTC

Chemfont ID

CFc000333293

Molecule Identification

Common Name

4-Methylaesculetin

Definition

4-methylaesculetin, also known as 6,7-dihydroxy-4-methylcoumarin or dhmc-6,7, is a member of the class of compounds known as 6,7-dihydroxycoumarins. 6,7-dihydroxycoumarins are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. 4-methylaesculetin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-methylaesculetin can be found in dill, which makes 4-methylaesculetin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,7-Dihydroxy-4-methylcoumarin	MeSH
DHMC-6,7	MeSH

Chemical Formula

C₁₀H₈O₄

Average Molecular Weight

192.17

Monoisotopic Molecular Weight

192.042258738

IUPAC Name

6,7-dihydroxy-4-methyl-2H-chromen-2-one

Traditional Name

6,7-dihydroxy-4-methylcoumarin

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=C(O)C(O)=C2

InChI Identifier

InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3

InChI Key

KVOJTUXGYQVLAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

6,7-dihydroxycoumarins

Alternative Parents

Substituents

6,7-dihydroxycoumarin
7-hydroxycoumarin
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (FooDB: )

Plant

Plant (FooDB: )

Dill (FooDB: FOOD00013)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.31 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.48	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	49.79 m³·mol⁻¹	ChemAxon
Polarizability	18.36 Å³	ChemAxon
Number of Rings	2	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

HMDB0136755

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003829

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319502

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methylaesculetin (CFc000333293)

MOL for CFc000333293 (4-Methylaesculetin)

3D MOL for CFc000333293 (4-Methylaesculetin)

3D SDF for CFc000333293 (4-Methylaesculetin)

3D-SDF for CFc000333293 (4-Methylaesculetin)

PDB for CFc000333293 (4-Methylaesculetin)

3D PDB for CFc000333293 (4-Methylaesculetin)

SMILES for CFc000333293 (4-Methylaesculetin)

INCHI for CFc000333293 (4-Methylaesculetin)

Structure for CFc000333293 (4-Methylaesculetin)

3D Structure for CFc000333293 (4-Methylaesculetin)