ChemFOnt: Showing chemical card for 6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000127891)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:00 UTC

Chemfont ID

CFc000127891

Molecule Identification

Common Name

6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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 6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[2-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₀O₁₂

Average Molecular Weight

464.379

Monoisotopic Molecular Weight

464.095476084

IUPAC Name

6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(C=C(O)C=C2)C2COC3=CC(O)=CC(O)=C3C2=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H20O12/c22-7-1-2-12(32-21-18(28)16(26)17(27)19(33-21)20(29)30)9(3-7)10-6-31-13-5-8(23)4-11(24)14(13)15(10)25/h1-5,10,16-19,21-24,26-28H,6H2,(H,29,30)

InChI Key

VYTQFRWPJIIRSK-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
Isoflavanol
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
4-alkoxyphenol
Aryl ketone
Aryl alkyl ketone
Phenol ether
Phenoxy compound
Alkyl aryl ether
Phenol
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147482)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.35 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.48	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.67 m³·mol⁻¹	ChemAxon
Polarizability	43.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0147482

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 6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000127891)

MOL for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000127891 (6-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)