ChemFOnt: Showing chemical card for [(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid (CFc000132019)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:38 UTC

Chemfont ID

CFc000132019

Molecule Identification

Common Name

[(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid

Definition

[(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. Based on a literature review very few articles have been published on [(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(5,8-Dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonate	Generator
[(5,8-Dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulphonate	Generator
[(5,8-Dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulphonic acid	Generator

Chemical Formula

C₁₈H₁₈O₁₁S

Average Molecular Weight

442.39

Monoisotopic Molecular Weight

442.056982574

IUPAC Name

[(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid

Traditional Name

(5,8-dihydroxy-6,7-dimethoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C(=O)C(CO2)C(OS(O)(=O)=O)C2=CC=C(O)C=C2)C(O)=C1OC

InChI Identifier

InChI=1S/C18H18O11S/c1-26-17-13(21)11-12(20)10(7-28-16(11)14(22)18(17)27-2)15(29-30(23,24)25)8-3-5-9(19)6-4-8/h3-6,10,15,19,21-22H,7H2,1-2H3,(H,23,24,25)

InChI Key

WPDOTVNUAGWYLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	0.41	ALOGPS
logP	1.84	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.56 m³·mol⁻¹	ChemAxon
Polarizability	40.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0151610

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 [(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid (CFc000132019)

MOL for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

3D MOL for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

3D SDF for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

3D-SDF for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

PDB for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

3D PDB for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

SMILES for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

INCHI for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

Structure for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)

3D Structure for CFc000132019 ([(5,8-dihydroxy-6,7-dimethoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)(4-hydroxyphenyl)methoxy]sulfonic acid)