ChemFOnt: Showing chemical card for 3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid (CFc000117431)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:02 UTC

Chemfont ID

CFc000117431

Molecule Identification

Common Name

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

Definition

3-(3,4-dihydroxyphenyl)-n-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]propanimidic acid. It is generated by cyp2b6, cyp2c9, cyp2c19, and cyp3a4 enzymes via an o-hydroxylation-of-phenols reaction. This o-hydroxylation-of-phenols occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₇H₁₉NO₅

Average Molecular Weight

317.341

Monoisotopic Molecular Weight

317.126322716

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

OC(CCC1=CC(O)=C(O)C=C1)=NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)

InChI Key

JSRZDPROOJRCNF-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137022)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	1.76	ALOGPS
logP	2.53	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	5.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.5 m³·mol⁻¹	ChemAxon
Polarizability	33.7 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

HMDB0137022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092944

KNApSAcK ID

Not Available

Chemspider ID

339485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

383150

PDB ID

Not Available

ChEBI ID

191451

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid (CFc000117431)

MOL for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

3D MOL for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

3D SDF for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

3D-SDF for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

PDB for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

3D PDB for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

SMILES for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

INCHI for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

Structure for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)

3D Structure for CFc000117431 (3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]propanimidic acid)