ChemFOnt: Showing chemical card for (3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid (CFc000133886)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:05:54 UTC

Chemfont ID

CFc000133886

Molecule Identification

Common Name

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

Definition

(3-{4-[(2-aminoethyl)sulfanyl]-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-aminoethyl)sulfanyl]-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-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonate	Generator
(3-{4-[(2-aminoethyl)sulphanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulphonate	Generator
(3-{4-[(2-aminoethyl)sulphanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₁₉NO₈S₂

Average Molecular Weight

429.46

Monoisotopic Molecular Weight

429.055208924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NCCSC1C(O)C(OC2=CC(O)=CC(O)=C12)C1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C17H19NO8S2/c18-4-5-27-17-14-12(20)7-10(19)8-13(14)25-16(15(17)21)9-2-1-3-11(6-9)26-28(22,23)24/h1-3,6-8,15-17,19-21H,4-5,18H2,(H,22,23,24)

InChI Key

GEBBBLCVGDPNNL-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

Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
3-hydroxyflavonoid
Phenylsulfate
Arylsulfate
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
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	1.02 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	0.095	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.18 m³·mol⁻¹	ChemAxon
Polarizability	39.82 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

HMDB0153478

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-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid (CFc000133886)

MOL for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000133886 ((3-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)