ChemFOnt: Showing chemical card for N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid (CFc000119887)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:45 UTC

Chemfont ID

CFc000119887

Molecule Identification

Common Name

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid

Definition

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylpropanimidic acid. It is generated by cyp3a4 enzyme via an oxidation-of-4-substitutted-phenol-pattern2 reaction. This oxidation-of-4-substitutted-phenol-pattern2 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-Hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidate	Generator

Chemical Formula

C₁₇H₁₉NO₄

Average Molecular Weight

301.342

Monoisotopic Molecular Weight

301.131408096

IUPAC Name

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid

Traditional Name

N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

HXIOABGZUDKHHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tertiary alcohol
1,2-diol
Ketone
Secondary alcohol
Cyclic ketone
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139478)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.82	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	5.95	ChemAxon
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.89 m³·mol⁻¹	ChemAxon
Polarizability	31.67 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

HMDB0139478

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-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid (CFc000119887)

MOL for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

3D MOL for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

3D SDF for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

3D-SDF for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

PDB for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

3D PDB for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

SMILES for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

INCHI for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

Structure for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)

3D Structure for CFc000119887 (N-[2-hydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]-3-phenylpropanimidic acid)