ChemFOnt: Showing chemical card for 2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid (CFc000129764)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:54 UTC

Chemfont ID

CFc000129764

Molecule Identification

Common Name

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid

Definition

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid belongs to the class of organic compounds known as 3'-o-methylisoflavones. These are flavones with methoxy groups attached to the C2' atom of the isoflavone backbone. Based on a literature review very few articles have been published on 2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioate	Generator

Chemical Formula

C₂₀H₁₆O₁₁

Average Molecular Weight

432.337

Monoisotopic Molecular Weight

432.069261335

IUPAC Name

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid

Traditional Name

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}butanedioic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=COC2=CC(OC(C(O)C(O)=O)C(O)=O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C20H16O11/c1-29-13-4-8(2-3-11(13)21)10-7-30-14-6-9(5-12(22)15(14)16(10)23)31-18(20(27)28)17(24)19(25)26/h2-7,17-18,21-22,24H,1H3,(H,25,26)(H,27,28)

InChI Key

ZIXVBNWNOJELKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylisoflavones. These are flavones with methoxy groups attached to the C2' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Phenoxyacetate
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Sugar acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Pyran
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149355)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.21	ALOGPS
logP	1.75	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.58 m³·mol⁻¹	ChemAxon
Polarizability	40.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0149355

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 2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid (CFc000129764)

MOL for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

3D MOL for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

3D SDF for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

3D-SDF for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

PDB for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

3D PDB for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

SMILES for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

INCHI for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

Structure for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)

3D Structure for CFc000129764 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid)