ChemFOnt: Showing chemical card for {3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid (CFc000133899)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:05:55 UTC

Chemfont ID

CFc000133899

Molecule Identification

Common Name

{3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

Definition

{3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4. Based on a literature review very few articles have been published on {3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonate	Generator
{3-[4-(2-aminoethanesulphinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulphonate	Generator
{3-[4-(2-aminoethanesulphinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₁₉NO₉S₂

Average Molecular Weight

445.46

Monoisotopic Molecular Weight

445.050123544

IUPAC Name

{3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NCCS(=O)C1C(O)C(OC2=CC(O)=CC(O)=C12)C1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C17H19NO9S2/c18-4-5-28(22)17-14-12(20)7-10(19)8-13(14)26-16(15(17)21)9-2-1-3-11(6-9)27-29(23,24)25/h1-3,6-8,15-17,19-21H,4-5,18H2,(H,23,24,25)

InChI Key

ASWXWTFGVVAZFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-3-ols

Alternative Parents

Substituents

3-hydroxyflavonoid
Hydroxyflavonoid
Flavan-3-ol
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenylsulfate
1-benzopyran
Benzopyran
Chromane
Arylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Sulfoxide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Sulfinyl compound
Polyol
Primary amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
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	8.23 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-1.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	176.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.71 m³·mol⁻¹	ChemAxon
Polarizability	40.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0153491

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 {3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid (CFc000133899)

MOL for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000133899 ({3-[4-(2-aminoethanesulfinyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid)