ChemFOnt: Showing chemical card for 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid (CFc000116844)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:08 UTC

Chemfont ID

CFc000116844

Molecule Identification

Common Name

3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid

Definition

3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxyphenyl)-n-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidate	Generator
3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulphooxy)ethyl]prop-2-enimidate	Generator
3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulphooxy)ethyl]prop-2-enimidic acid	Generator

Chemical Formula

C₁₇H₁₇NO₈S

Average Molecular Weight

395.38

Monoisotopic Molecular Weight

395.067487685

IUPAC Name

3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

OC(C=CC1=CC(O)=C(O)C=C1)=NCC(OS(O)(=O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H17NO8S/c19-13-5-3-12(4-6-13)16(26-27(23,24)25)10-18-17(22)8-2-11-1-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,18,22)(H,23,24,25)

InChI Key

CWEYBAWBHSAMPD-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
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Organic 1,3-dipolar compound
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136435)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	0.3	ALOGPS
logP	1.22	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.81 m³·mol⁻¹	ChemAxon
Polarizability	38.04 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

HMDB0136435

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 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid (CFc000116844)

MOL for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

3D MOL for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

3D SDF for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

3D-SDF for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

PDB for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

3D PDB for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

SMILES for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

INCHI for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

Structure for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)

3D Structure for CFc000116844 (3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid)