ChemFOnt: Showing chemical card for 6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000133968)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:02 UTC

Chemfont ID

CFc000133968

Molecule Identification

Common Name

6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic 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 6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{4-[({4-[(2-aminoethyl)sulphanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{4-[({4-[(2-aminoethyl)sulphanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₃₀H₃₁NO₁₇S

Average Molecular Weight

709.63

Monoisotopic Molecular Weight

709.131269716

IUPAC Name

6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCCSC1C(OC(=O)C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=C2)C(OC2=C1C(O)=C(O)C(O)=C2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C30H31NO17S/c31-3-4-49-27-17-16(8-13(34)18(37)19(17)38)45-23(9-1-2-11(32)12(33)5-9)26(27)46-29(44)10-6-14(35)24(15(36)7-10)47-30-22(41)20(39)21(40)25(48-30)28(42)43/h1-2,5-8,20-23,25-27,30,32-41H,3-4,31H2,(H,42,43)

InChI Key

ILFUOZGFHAIXBP-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Gallic acid or derivatives
M-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Catechol
Phenol ether
Phenoxy compound
Resorcinol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
Amino acid
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid derivative
Ether
Carboxylic acid
Organooxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Organosulfur compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Primary amine
Organic oxide
Organopnictogen 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	0.89 g/L	ALOGPS
logP	1.08	ALOGPS
logP	-1.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	319.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.92 m³·mol⁻¹	ChemAxon
Polarizability	67.12 Å³	ChemAxon
Number of Rings	5	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

HMDB0153560

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 6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000133968)

MOL for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000133968 (6-{4-[({4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)