ChemFOnt: Showing chemical card for {[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid (CFc000120454)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:37 UTC

Chemfont ID

CFc000120454

Molecule Identification

Common Name

{[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid

Definition

{[1-amino-3-({4-[n-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic 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)prop-2-enamide. 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-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonate	Generator
{[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulphonate	Generator
{[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₁H₃₆N₄O₈S

Average Molecular Weight

504.6

Monoisotopic Molecular Weight

504.225385309

IUPAC Name

{[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid

Traditional Name

[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H36N4O8S/c1-31-18-12-16(13-19(32-2)21(18)27)6-7-20(26)25(11-5-8-22)10-4-3-9-24-15-17(14-23)33-34(28,29)30/h6-7,12-13,17,24,27H,3-5,8-11,14-15,22-23H2,1-2H3,(H,28,29,30)

InChI Key

JEGUQMZJOQQWEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140045)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	-0.85	ALOGPS
logP	-2.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	9.96	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	17	ChemAxon
Refractivity	128.54 m³·mol⁻¹	ChemAxon
Polarizability	53.47 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

HMDB0140045

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-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid (CFc000120454)

MOL for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

PDB for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

SMILES for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

INCHI for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

Structure for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000120454 ({[1-amino-3-({4-[N-(3-aminopropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamido]butyl}amino)propan-2-yl]oxy}sulfonic acid)