ChemFOnt: Showing chemical card for 2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid (CFc000129802)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:57 UTC

Chemfont ID

CFc000129802

Molecule Identification

Common Name

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid

Definition

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid belongs to the class of organic compounds known as 3'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C3' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-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-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioate	Generator

Chemical Formula

C₂₀H₁₈O₁₁

Average Molecular Weight

434.353

Monoisotopic Molecular Weight

434.0849114

IUPAC Name

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid

Traditional Name

2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}butanedioic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1COC2=CC(OC(C(O)C(O)=O)C(O)=O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C20H18O11/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/h2-6,10,17-18,21-22,24H,7H2,1H3,(H,25,26)(H,27,28)

InChI Key

QHTPGNZBUNRHAX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C3' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-O-methylated isoflavonoids

Alternative Parents

Substituents

3p-methoxyisoflavonoid-skeleton
Isoflavanol
Isoflavanone
Hydroxyisoflavonoid
Isoflavan
Chromone
Phenoxyacetate
Methoxyphenol
Benzopyran
1-benzopyran
Chromane
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Sugar acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149393)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.41	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.61	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	100.57 m³·mol⁻¹	ChemAxon
Polarizability	39.95 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

HMDB0149393

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-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid (CFc000129802)

MOL for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

3D MOL for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

3D SDF for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

3D-SDF for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

PDB for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

3D PDB for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

SMILES for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

INCHI for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

Structure for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)

3D Structure for CFc000129802 (2-hydroxy-3-{[5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}butanedioic acid)