ChemFOnt: Showing chemical card for {4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid (CFc000120482)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:39 UTC

Chemfont ID

CFc000120482

Molecule Identification

Common Name

{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid

Definition

{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-{4-[(3-amino-2-hydroxypropyl)amino]butyl}-n-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)propanamide. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonate	Generator
{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulphonate	Generator
{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₃₈N₄O₈S

Average Molecular Weight

506.62

Monoisotopic Molecular Weight

506.241035374

IUPAC Name

{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCC(=O)N(CCCN)CCCCNCC(O)CN)=CC(OC)=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H38N4O8S/c1-31-18-12-16(13-19(32-2)21(18)33-34(28,29)30)6-7-20(27)25(11-5-8-22)10-4-3-9-24-15-17(26)14-23/h12-13,17,24,26H,3-11,14-15,22-23H2,1-2H3,(H,28,29,30)

InChI Key

BDPGBXKRZZUJCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Dimethoxybenzene
M-dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Carboxamide group
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Hydrocarbon derivative
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Primary amine
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140073)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.67 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	127.44 m³·mol⁻¹	ChemAxon
Polarizability	54.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0140073

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-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid (CFc000120482)

MOL for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

PDB for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

Structure for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000120482 ({4-[2-({4-[(3-amino-2-hydroxypropyl)amino]butyl}(3-aminopropyl)carbamoyl)ethyl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)