ChemFOnt: Showing chemical card for N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (CFc000116862)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:09 UTC

Chemfont ID

CFc000116862

Molecule Identification

Common Name

N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

Definition

N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic 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-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₁₉H₂₁NO₆

Average Molecular Weight

359.378

Monoisotopic Molecular Weight

359.1368874

IUPAC Name

N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

Traditional Name

N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(C=CC(O)=NCC(O)C2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C19H21NO6/c1-25-17-9-12(3-6-14(17)21)4-8-19(24)20-11-16(23)13-5-7-15(22)18(10-13)26-2/h3-10,16,21-23H,11H2,1-2H3,(H,20,24)

InChI Key

UTMBJMONAMBFJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Ether
Organic oxygen compound
Aromatic alcohol
Organic nitrogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136453)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	1.8	ALOGPS
logP	2.54	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.76 m³·mol⁻¹	ChemAxon
Polarizability	37.36 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

HMDB0136453

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092897

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-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (CFc000116862)

MOL for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D MOL for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D SDF for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

PDB for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D PDB for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

SMILES for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

INCHI for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

Structure for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D Structure for CFc000116862 (N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)