ChemFOnt: Showing chemical card for ({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid (CFc000129033)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:47 UTC

Chemfont ID

CFc000129033

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₀H₂₀O₁₀S

Average Molecular Weight

452.43

Monoisotopic Molecular Weight

452.077718018

IUPAC Name

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

Traditional Name

{4-[3-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(COS(O)(=O)=O)=CCC1=C(O)C=CC(C2COC3=CC(O)=CC(O)=C3C2=O)=C1O

InChI Identifier

InChI=1S/C20H20O10S/c1-10(8-30-31(26,27)28)2-3-13-15(22)5-4-12(19(13)24)14-9-29-17-7-11(21)6-16(23)18(17)20(14)25/h2,4-7,14,21-24H,3,8-9H2,1H3,(H,26,27,28)

InChI Key

PGGMIGHKHKCYCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Monocyclic benzene moiety
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148624)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	1.1	ALOGPS
logP	2.93	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.67 m³·mol⁻¹	ChemAxon
Polarizability	43.15 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

HMDB0148624

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 ({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid (CFc000129033)

MOL for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D MOL for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D SDF for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D-SDF for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

PDB for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D PDB for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

SMILES for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

INCHI for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

Structure for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D Structure for CFc000129033 (({4-[3-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2,6-dihydroxyphenyl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)