ChemFOnt: Showing chemical card for 3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid (CFc000112060)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:03 UTC

Chemfont ID

CFc000112060

Molecule Identification

Common Name

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

Definition

3-hydroxy-3-(7-methoxy-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, cyp2c8, and cyp2c9 enzymes via a hydroxylation-of-aliphatic-non-terminal-carbon-adjacent-to-aromatic-ring reaction. This hydroxylation-of-aliphatic-non-terminal-carbon-adjacent-to-aromatic-ring occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₅H₁₆O₆

Average Molecular Weight

292.287

Monoisotopic Molecular Weight

292.094688235

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)C(C)(C)C(O)=O)C2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C15H16O6/c1-15(2,14(18)19)13(17)11-9(20-3)6-4-8-5-7-10(16)21-12(8)11/h4-7,13,17H,1-3H3,(H,18,19)

InChI Key

KQVJOAOZRDNEMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
Benzenoid
Hydroxy acid
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131651)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.55 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.73	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.36 m³·mol⁻¹	ChemAxon
Polarizability	28.61 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

HMDB0131651

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-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid (CFc000112060)

MOL for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D MOL for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D SDF for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D-SDF for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

PDB for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D PDB for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

SMILES for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

INCHI for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

Structure for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)

3D Structure for CFc000112060 (3-hydroxy-3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanoic acid)