ChemFOnt: Showing chemical card for ({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid (CFc000130647)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:15 UTC

Chemfont ID

CFc000130647

Molecule Identification

Common Name

({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid

Definition

({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position. Based on a literature review very few articles have been published on ({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonate	Generator
({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulphonate	Generator
({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₂₁H₂₄O₈S

Average Molecular Weight

436.48

Monoisotopic Molecular Weight

436.119188907

IUPAC Name

({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid

Traditional Name

{4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)COS(O)(=O)=O)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C21H24O8S/c1-13(12-28-30(24,25)26)3-7-17-19(27-2)9-4-14-5-10-20(29-21(14)17)16-8-6-15(22)11-18(16)23/h3-4,6,8-9,11,20,22-23H,5,7,10,12H2,1-2H3,(H,24,25,26)

InChI Key

CREBTRYHDNNQHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavans

Alternative Parents

Substituents

8-prenylated flavan
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
Monohydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Anisole
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen 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	0.056 g/L	ALOGPS
logP	1.32	ALOGPS
logP	3.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.15 m³·mol⁻¹	ChemAxon
Polarizability	44.1 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

HMDB0150238

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-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid (CFc000130647)

MOL for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D MOL for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D SDF for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D-SDF for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

PDB for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D PDB for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

SMILES for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

INCHI for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

Structure for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)

3D Structure for CFc000130647 (({4-[2-(2,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbut-2-en-1-yl}oxy)sulfonic acid)