ChemFOnt: Showing chemical card for N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (CFc000120337)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:26 UTC

Chemfont ID

CFc000120337

Molecule Identification

Common Name

N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

Definition

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

Chemical Formula

C₂₆H₃₃N₃O₇

Average Molecular Weight

499.564

Monoisotopic Molecular Weight

499.231850415

IUPAC Name

N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

Traditional Name

N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(O)=NCCCCNCCCN=C(O)C(\[H])=C(/[H])C1(O)C=CC(=O)C(O)=C1

InChI Identifier

InChI=1S/C26H33N3O7/c1-36-23-17-19(5-7-21(23)31)6-8-24(33)28-15-3-2-13-27-14-4-16-29-25(34)10-12-26(35)11-9-20(30)22(32)18-26/h5-12,17-18,27,31-32,35H,2-4,13-16H2,1H3,(H,28,33)(H,29,34)/b8-6?,12-10+

InChI Key

DWXOZSQTYLMAGW-RXLDBCOVSA-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
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Ketone
Cyclic ketone
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Enol
Ether
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139928)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0053 g/L	ALOGPS
logP	2.03	ALOGPS
logP	-1.2	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.46	ChemAxon
pKa (Strongest Basic)	10.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	141.25 m³·mol⁻¹	ChemAxon
Polarizability	55.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0139928

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 N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (CFc000120337)

MOL for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D MOL for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D SDF for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

PDB for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D PDB for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

SMILES for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

INCHI for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

Structure for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D Structure for CFc000120337 (N-{4-[(3-{[(2E)-3-(1,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1-hydroxyprop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)