ChemFOnt: Showing chemical card for 2-Methoxyanofinic acid (CFc000338137)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:24 UTC

Chemfont ID

CFc000338137

Molecule Identification

Common Name

2-Methoxyanofinic acid

Definition

2-Methoxyanofinic acid is a benzopyran that can be found in gentian root, a bitter food additive and medicinal herb from the herbaceous perennial plant Gentiana lutea (PMID: 26726749 ). It has also been isolated from the roots of Gentiana macrophylla (PMID: 9397205 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Methoxy-2,2-dimethyl-2H-chromene-6-carboxylate	Generator
2-Methoxyanofinate	Generator

Chemical Formula

C₁₃H₁₄O₄

Average Molecular Weight

234.251

Monoisotopic Molecular Weight

234.089208931

IUPAC Name

7-methoxy-2,2-dimethyl-2H-chromene-6-carboxylic acid

Traditional Name

7-methoxy-2,2-dimethylchromene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C=C2C=CC(C)(C)OC2=C1)C(O)=O

InChI Identifier

InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h4-7H,1-3H3,(H,14,15)

InChI Key

WVJWSWIKHOYGHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
O-methoxybenzoic acid or derivatives
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Gentiana lutea (FooDB: FOOD00894)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.37	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.17 m³·mol⁻¹	ChemAxon
Polarizability	24.43 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031374

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

5319400

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methoxyanofinic acid (CFc000338137)

MOL for CFc000338137 (2-Methoxyanofinic acid)

3D MOL for CFc000338137 (2-Methoxyanofinic acid)

3D SDF for CFc000338137 (2-Methoxyanofinic acid)

3D-SDF for CFc000338137 (2-Methoxyanofinic acid)

PDB for CFc000338137 (2-Methoxyanofinic acid)

3D PDB for CFc000338137 (2-Methoxyanofinic acid)

SMILES for CFc000338137 (2-Methoxyanofinic acid)

INCHI for CFc000338137 (2-Methoxyanofinic acid)

Structure for CFc000338137 (2-Methoxyanofinic acid)

3D Structure for CFc000338137 (2-Methoxyanofinic acid)