ChemFOnt: Showing chemical card for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid (CFc000117505)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:09 UTC

Chemfont ID

CFc000117505

Molecule Identification

Common Name

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid

Definition

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxyphenyl)-n-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern2 reaction. This catechol-O-methylation-pattern2 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidate	Generator

Chemical Formula

C₁₈H₂₁NO₅

Average Molecular Weight

331.368

Monoisotopic Molecular Weight

331.14197278

IUPAC Name

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid

Traditional Name

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(CCC(O)=NCCC2=CC(O)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C18H21NO5/c1-24-17-11-12(3-6-15(17)21)4-7-18(23)19-9-8-13-2-5-14(20)16(22)10-13/h2-3,5-6,10-11,20-22H,4,7-9H2,1H3,(H,19,23)

InChI Key

PPGPGHAEJSDYQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyldopamines. These are aromatic heterocyclic compounds containing a dopamine, in which the amine group is acylated.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

N-acyldopamine
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137096)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	5.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.98 m³·mol⁻¹	ChemAxon
Polarizability	35.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137096

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092947

KNApSAcK ID

Not Available

Chemspider ID

23269182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44410242

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid (CFc000117505)

MOL for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D MOL for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D SDF for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D-SDF for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

PDB for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D PDB for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

SMILES for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

INCHI for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

Structure for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)

3D Structure for CFc000117505 (N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanimidic acid)