ChemFOnt: Showing chemical card for {4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000134023)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:07 UTC

Chemfont ID

CFc000134023

Molecule Identification

Common Name

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

Definition

{4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on {4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H23NO14S2/c25-3-4-40-21-18-13(28)7-11(26)8-17(18)37-22(24(33)2-1-12(27)16(31)9-24)20(21)38-23(32)10-5-14(29)19(15(30)6-10)39-41(34,35)36/h1-2,5-9,20-22,26,28-31,33H,3-4,25H2,(H,34,35,36)

InChI Key

MPIJPJHILJNJQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-hydroxybenzoic acid ester
Phenylsulfate
1-benzopyran
Benzoate ester
Chromane
Benzopyran
Arylsulfate
Resorcinol
Phenoxy compound
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Tertiary alcohol
Organic sulfuric acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Dialkylthioether
Thioether
Sulfenyl compound
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Enol
Ether
Oxacycle
Organosulfur compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary amine
Organooxygen 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	0.56 g/L	ALOGPS
logP	0.81	ALOGPS
logP	1.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	263.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	143.03 m³·mol⁻¹	ChemAxon
Polarizability	56.63 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

HMDB0153615

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]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000134023)

MOL for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000134023 ({4-[({4-[(2-aminoethyl)sulfanyl]-2-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)carbonyl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)