ChemFOnt: Showing chemical card for 2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid (CFc000129813)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:58 UTC

Chemfont ID

CFc000129813

Molecule Identification

Common Name

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

Definition

2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Based on a literature review very few articles have been published on 2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioate	Generator
2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulphooxy)butanedioate	Generator
2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulphooxy)butanedioic acid	Generator

Chemical Formula

C₁₉H₁₆O₁₃S

Average Molecular Weight

484.38

Monoisotopic Molecular Weight

484.031161749

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)C(OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=CC=C1)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H16O13S/c20-9-3-1-2-8(4-9)11-7-30-13-6-10(5-12(21)14(13)15(11)22)31-16(18(23)24)17(19(25)26)32-33(27,28)29/h1-6,11,16-17,20-21H,7H2,(H,23,24)(H,25,26)(H,27,28,29)

InChI Key

XTGIHNQDTVPSOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Isoflavanone
Hydroxyisoflavonoid
Chromone
Phenoxyacetate
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Dicarboxylic acid or derivatives
Alkyl sulfate
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149404)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.17 g/L	ALOGPS
logP	0.85	ALOGPS
logP	1.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.1 m³·mol⁻¹	ChemAxon
Polarizability	41.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0149404

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-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid (CFc000129813)

MOL for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

3D MOL for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

3D SDF for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

3D-SDF for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

PDB for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

3D PDB for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

SMILES for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

INCHI for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

Structure for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)

3D Structure for CFc000129813 (2-{[5-hydroxy-3-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid)