ChemFOnt: Showing chemical card for (2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid (CFc000120228)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:16 UTC

Chemfont ID

CFc000120228

Molecule Identification

Common Name

(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid

Definition

(2e)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-n-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic 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
(2E)-3-(1,3-Dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidate	Generator

Chemical Formula

C₂₂H₂₆N₂O₇

Average Molecular Weight

430.457

Monoisotopic Molecular Weight

430.174001185

IUPAC Name

(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid

Traditional Name

(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1(O)C=CC(=O)C(O)=C1)C(O)=NCCCCN=C(O)CCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H26N2O7/c25-16-5-3-15(13-18(16)27)4-6-20(29)23-11-1-2-12-24-21(30)8-10-22(31)9-7-17(26)19(28)14-22/h3,5,7-10,13-14,25,27-28,31H,1-2,4,6,11-12H2,(H,23,29)(H,24,30)/b10-8+

InChI Key

HVOBEZDAKXESJD-CSKARUKUSA-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
Tertiary alcohol
Ketone
Cyclic ketone
Carboximidic acid
Carboximidic acid derivative
Enol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139819)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
pKa (Strongest Basic)	4.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	163.17 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.08 m³·mol⁻¹	ChemAxon
Polarizability	45.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0139819

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 (2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid (CFc000120228)

MOL for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

3D MOL for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

3D SDF for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

3D-SDF for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

PDB for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

3D PDB for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

SMILES for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

INCHI for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

Structure for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)

3D Structure for CFc000120228 ((2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-(4-{[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino}butyl)prop-2-enimidic acid)