ChemFOnt: Showing chemical card for 2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid (CFc000129735)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:51 UTC

Chemfont ID

CFc000129735

Molecule Identification

Common Name

2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid

Definition

2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioate	Generator

Chemical Formula

C₁₉H₁₄O₁₁

Average Molecular Weight

418.31

Monoisotopic Molecular Weight

418.053611271

IUPAC Name

2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid

Traditional Name

2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3-hydroxybutanedioic acid

CAS Registry Number

Not Available

SMILES

OC(C(OC1=CC(O)=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H14O11/c20-10-2-1-7(3-11(10)21)9-6-29-13-5-8(4-12(22)14(13)15(9)23)30-17(19(27)28)16(24)18(25)26/h1-6,16-17,20-22,24H,(H,25,26)(H,27,28)

InChI Key

OATLENOYJQIGQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149326)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.61	ChemAxon
logS	-3.1	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	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.1 m³·mol⁻¹	ChemAxon
Polarizability	38.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0149326

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-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid (CFc000129735)

MOL for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

3D MOL for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

3D SDF for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

3D-SDF for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

PDB for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

3D PDB for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

SMILES for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

INCHI for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

Structure for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)

3D Structure for CFc000129735 (2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid)