ChemFOnt: Showing chemical card for 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid (CFc000117420)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:01 UTC

Chemfont ID

CFc000117420

Molecule Identification

Common Name

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

Definition

3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)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]prop-2-enimidic acid. It is generated by abkar1 enzyme via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction. This reduction-of-alpha-beta-unsaturated-compounds-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidate	Generator
dihydro-N-Caffeoyltyramine	ChEMBL, HMDB

Chemical Formula

C₁₇H₁₉NO₄

Average Molecular Weight

301.342

Monoisotopic Molecular Weight

301.131408096

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)

InChI Key

RIYORZPRGANLCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
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
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137011)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	2.14	ALOGPS
logP	3.39	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.03	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.52 m³·mol⁻¹	ChemAxon
Polarizability	32.82 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

HMDB0137011

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092942

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

16119668

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid (CFc000117420)

MOL for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

3D MOL for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

3D SDF for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

3D-SDF for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

PDB for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

3D PDB for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

SMILES for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

INCHI for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

Structure for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)

3D Structure for CFc000117420 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid)