ChemFOnt: Showing chemical card for 1-oxo-1H-isochromene-3-carboxylic acid (CFc000109025)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:37 UTC

Chemfont ID

CFc000109025

Molecule Identification

Common Name

1-oxo-1H-isochromene-3-carboxylic acid

Definition

1-oxo-1h-isochromene-3-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-oxo-1h-isochromene-3-carbaldehyde. It is generated by EC.1.2.1.29 and EC.1.2.1.30 enzymes via an aryl-aldehyde-dehydrogenation reaction. This aryl-aldehyde-dehydrogenation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-oxo-1H-Isochromene-3-carboxylate	Generator

Chemical Formula

C₁₀H₆O₄

Average Molecular Weight

190.154

Monoisotopic Molecular Weight

190.026608673

IUPAC Name

1-oxo-1H-isochromene-3-carboxylic acid

Traditional Name

1-oxoisochromene-3-carboxylic acid

CAS Registry Number

None

SMILES

OC(=O)C1=CC2=CC=CC=C2C(=O)O1

InChI Identifier

InChI=1S/C10H6O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)

InChI Key

CRPAMTZHVXHTKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
2-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128616)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.68	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.79 m³·mol⁻¹	ChemAxon
Polarizability	17.56 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

HMDB0128616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087467

KNApSAcK ID

Not Available

Chemspider ID

306476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

345561

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-oxo-1H-isochromene-3-carboxylic acid (CFc000109025)

MOL for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

3D MOL for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

3D SDF for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

3D-SDF for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

PDB for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

3D PDB for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

SMILES for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

INCHI for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

Structure for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)

3D Structure for CFc000109025 (1-oxo-1H-isochromene-3-carboxylic acid)