ChemFOnt: Showing chemical card for 3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid (CFc000120207)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:14 UTC

Chemfont ID

CFc000120207

Molecule Identification

Common Name

3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid

Definition

3-(3,4-dihydroxyphenyl)-n-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxyphenyl)-n-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid. It is generated by cyp2b6, cyp2c9, and cyp3a4 enzymes via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidate	Generator

Chemical Formula

C₂₂H₂₆N₂O₇

Average Molecular Weight

430.457

Monoisotopic Molecular Weight

430.174001185

IUPAC Name

3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

OC(CCC1=CC(O)=C(O)C=C1)=NCCCCN=C(O)C1OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H26N2O7/c25-15-6-3-13(11-17(15)27)4-8-19(29)23-9-1-2-10-24-22(30)21-20(31-21)14-5-7-16(26)18(28)12-14/h3,5-7,11-12,20-21,25-28H,1-2,4,8-10H2,(H,23,29)(H,24,30)

InChI Key

JHXQQLPXJYLZDD-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
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139798)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	1.91	ALOGPS
logP	-0.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-5.2	ChemAxon
pKa (Strongest Basic)	11.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.07 m³·mol⁻¹	ChemAxon
Polarizability	45.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0139798

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-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid (CFc000120207)

MOL for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

3D MOL for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

3D SDF for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

3D-SDF for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

PDB for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

3D PDB for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

SMILES for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

INCHI for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

Structure for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)

3D Structure for CFc000120207 (3-(3,4-dihydroxyphenyl)-N-[4-({[3-(3,4-dihydroxyphenyl)oxiran-2-yl](hydroxy)methylidene}amino)butyl]propanimidic acid)