ChemFOnt: Showing chemical card for {1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid (CFc000134318)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:34 UTC

Chemfont ID

CFc000134318

Molecule Identification

Common Name

{1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid

Definition

{1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Based on a literature review very few articles have been published on {1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonate	Generator
{1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulphonate	Generator
{1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulphonic acid	Generator

Chemical Formula

C₂₀H₂₂O₁₁S

Average Molecular Weight

470.45

Monoisotopic Molecular Weight

470.088282702

IUPAC Name

{1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid

Traditional Name

1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)CC(OS(O)(=O)=O)C1=C(O)C2=C(OC(CC2=O)C2=C(O)C=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H22O11S/c1-20(2,26)8-16(31-32(27,28)29)18-13(24)7-15-17(19(18)25)12(23)6-14(30-15)10-4-3-9(21)5-11(10)22/h3-5,7,14,16,21-22,24-26H,6,8H2,1-2H3,(H,27,28,29)

InChI Key

ODARGXPPFUOTPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

6-prenylated flavanone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Monocyclic benzene moiety
Tertiary alcohol
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	1.12 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.022	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.96 m³·mol⁻¹	ChemAxon
Polarizability	44.74 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

HMDB0153910

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 {1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid (CFc000134318)

MOL for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

3D MOL for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

3D SDF for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

3D-SDF for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

PDB for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

3D PDB for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

SMILES for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

INCHI for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

Structure for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)

3D Structure for CFc000134318 ({1-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-hydroxy-3-methylbutoxy}sulfonic acid)