ChemFOnt: Showing chemical card for (4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000134007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:05 UTC

Chemfont ID

CFc000134007

Molecule Identification

Common Name

(4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

Definition

(4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on (4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonate	Generator
(4-{4-[(2-aminoethyl)sulphanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulphonate	Generator
(4-{4-[(2-aminoethyl)sulphanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₄H₂₃NO₁₄S₂

Average Molecular Weight

613.56

Monoisotopic Molecular Weight

613.055996773

IUPAC Name

(4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NCCSC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C24H23NO14S2/c25-1-2-40-23-18-12(27)7-11(26)8-17(18)37-20(9-3-15(30)21(16(31)4-9)39-41(34,35)36)22(23)38-24(33)10-5-13(28)19(32)14(29)6-10/h3-8,20,22-23,26-32H,1-2,25H2,(H,34,35,36)

InChI Key

LDRZZTGNWGMJDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Benzoate ester
Chromane
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Amine
Organic oxide
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic 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	0.52 g/L	ALOGPS
logP	1.5	ALOGPS
logP	2.37	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	266.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.9 m³·mol⁻¹	ChemAxon
Polarizability	56.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0153599

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-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000134007)

MOL for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

PDB for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

SMILES for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

INCHI for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

Structure for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000134007 ((4-{4-[(2-aminoethyl)sulfanyl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)