ChemFOnt: Showing chemical card for N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid (CFc000120116)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:06 UTC

Chemfont ID

CFc000120116

Molecule Identification

Common Name

N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid

Definition

N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-(4-amino-2-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid. It is generated by cyp2c19 and cyp2d6 enzymes via a hydroxylation-of-benzene-ortho-to-edg reaction. This hydroxylation-of-benzene-ortho-to-edg occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidate	Generator

Chemical Formula

C₁₄H₂₂N₂O₅

Average Molecular Weight

298.339

Monoisotopic Molecular Weight

298.152871816

IUPAC Name

N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid

Traditional Name

N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCC(O)=NCC(O)CCN)=CC(O)=C1O

InChI Identifier

InChI=1S/C14H22N2O5/c1-21-12-7-9(6-11(18)14(12)20)2-3-13(19)16-8-10(17)4-5-15/h6-7,10,17-18,20H,2-5,8,15H2,1H3,(H,16,19)

InChI Key

SHVUVSQNBUIREN-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
Phenoxy compound
Catechol
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
1,3-aminoalcohol
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Ether
Carboximidic acid derivative
Organic 1,3-dipolar compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139707)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-2.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.41 m³·mol⁻¹	ChemAxon
Polarizability	31.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0139707

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 N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid (CFc000120116)

MOL for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

3D MOL for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

3D SDF for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

3D-SDF for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

PDB for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

3D PDB for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

SMILES for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

INCHI for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

Structure for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)

3D Structure for CFc000120116 (N-(4-amino-2-hydroxybutyl)-3-(3,4-dihydroxy-5-methoxyphenyl)propanimidic acid)