ChemFOnt: Showing chemical card for 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid (CFc000117451)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:04 UTC

Chemfont ID

CFc000117451

Molecule Identification

Common Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid

Definition

3-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic 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
3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidate	Generator

Chemical Formula

C₁₈H₁₉NO₅

Average Molecular Weight

329.352

Monoisotopic Molecular Weight

329.126322716

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(=C1)C1OC1C(O)=NCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H19NO5/c1-23-15-10-12(4-7-14(15)21)16-17(24-16)18(22)19-9-8-11-2-5-13(20)6-3-11/h2-7,10,16-17,20-21H,8-9H2,1H3,(H,19,22)

InChI Key

CVRCHCZVSXQZRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxirane carboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137042)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.15	ALOGPS
logP	0.27	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-7.1	ChemAxon
pKa (Strongest Basic)	11.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.19 m³·mol⁻¹	ChemAxon
Polarizability	34.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0137042

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092945

KNApSAcK ID

Not Available

Chemspider ID

74854057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839408

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid (CFc000117451)

MOL for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

3D MOL for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

3D SDF for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

3D-SDF for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

PDB for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

3D PDB for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

SMILES for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

INCHI for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

Structure for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)

3D Structure for CFc000117451 (3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2-carboximidic acid)