ChemFOnt: Showing chemical card for 3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid (CFc000112062)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:04 UTC

Chemfont ID

CFc000112062

Molecule Identification

Common Name

3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid

Definition

3-(7-hydroxy-2-oxo-2h-chromen-8-yl)-2,2-dimethylpropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(7-methoxy-2-oxo-2h-chromen-8-yl)-2,2-dimethylpropanoic acid. It is generated by cyp1a2, cyp2c9, and cyp2c19 enzymes via an o-dealkylation reaction. This o-dealkylation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(7-Hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoate	Generator

Chemical Formula

C₁₄H₁₄O₅

Average Molecular Weight

262.261

Monoisotopic Molecular Weight

262.084123551

IUPAC Name

3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid

Traditional Name

3-(7-hydroxy-2-oxochromen-8-yl)-2,2-dimethylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CC1=C(O)C=CC2=C1OC(=O)C=C2)C(O)=O

InChI Identifier

InChI=1S/C14H14O5/c1-14(2,13(17)18)7-9-10(15)5-3-8-4-6-11(16)19-12(8)9/h3-6,15H,7H2,1-2H3,(H,17,18)

InChI Key

ZQHLLTQPSUKKSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131653)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.66	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.51 m³·mol⁻¹	ChemAxon
Polarizability	25.74 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

HMDB0131653

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid (CFc000112062)

MOL for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D MOL for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D SDF for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D-SDF for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

PDB for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D PDB for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

SMILES for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

INCHI for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

Structure for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D Structure for CFc000112062 (3-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)