ChemFOnt: Showing chemical card for 4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid (CFc000132628)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:43 UTC

Chemfont ID

CFc000132628

Molecule Identification

Common Name

4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid

Definition

4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Based on a literature review a significant number of articles have been published on 4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(5,7-Dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoate	Generator

Chemical Formula

C₁₇H₁₂O₈

Average Molecular Weight

344.275

Monoisotopic Molecular Weight

344.053217346

IUPAC Name

4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid

Traditional Name

4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C17H12O8/c1-24-16-14(21)13-11(20)5-8(18)6-12(13)25-15(16)7-2-3-9(17(22)23)10(19)4-7/h2-6,18-20H,1H3,(H,22,23)

InChI Key

VGQGPAWIZYDNMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
Flavone
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
3-methoxychromone
Chromone
Hydroxybenzoic acid
Benzopyran
Salicylic acid or derivatives
Salicylic acid
1-benzopyran
Benzoic acid
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.88	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.89 m³·mol⁻¹	ChemAxon
Polarizability	32.86 Å³	ChemAxon
Number of Rings	3	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

HMDB0152220

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 4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid (CFc000132628)

MOL for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

3D MOL for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

3D SDF for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

3D-SDF for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

PDB for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

3D PDB for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

SMILES for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

INCHI for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

Structure for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)

3D Structure for CFc000132628 (4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoic acid)