ChemFOnt: Showing chemical card for {1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid (CFc000120498)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:41 UTC

Chemfont ID

CFc000120498

Molecule Identification

Common Name

{1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid

Definition

{1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-(3-aminopropyl)-n-{4-[(3-aminopropyl)amino]butyl}-2-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propanamide. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonate	Generator
{1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulphonate	Generator
{1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulphonic acid	Generator

Chemical Formula

C₂₁H₃₈N₄O₈S

Average Molecular Weight

506.62

Monoisotopic Molecular Weight

506.241035374

IUPAC Name

{1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid

Traditional Name

1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(OS(O)(=O)=O)C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O

InChI Identifier

InChI=1S/C21H38N4O8S/c1-31-17-13-16(14-18(32-2)20(17)26)15-19(33-34(28,29)30)21(27)25(12-6-8-23)11-4-3-9-24-10-5-7-22/h13-14,19,24,26H,3-12,15,22-23H2,1-2H3,(H,28,29,30)

InChI Key

BSGDHSLGJHCOQA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140089)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	10.44	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	127.84 m³·mol⁻¹	ChemAxon
Polarizability	53.76 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

HMDB0140089

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 {1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid (CFc000120498)

MOL for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

3D MOL for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

3D SDF for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

3D-SDF for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

PDB for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

3D PDB for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

SMILES for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

INCHI for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

Structure for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)

3D Structure for CFc000120498 ({1-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethoxy}sulfonic acid)