ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000111541)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:18 UTC

Chemfont ID

CFc000111541

Molecule Identification

Common Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Definition

2-amino-4-({1-[(carboxymethyl)-c-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2h-pyran-6-yl)ethyl]sulfanyl}ethyl}-c-hydroxycarbonimidoyl)butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-4-methoxy-2h-pyran-2-one. It is generated by Glutathione S-transferase P (P09211) enzyme via a gsh-conjugation-of-epoxide reaction. This gsh-conjugation-of-epoxide occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₂₆H₃₃N₃O₁₂S

Average Molecular Weight

611.62

Monoisotopic Molecular Weight

611.178494689

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)ethyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(=C1)C(O)C(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C26H33N3O12S/c1-38-14-9-19(41-22(33)10-14)23(34)24(13-4-6-17(39-2)18(8-13)40-3)42-12-16(25(35)28-11-21(31)32)29-20(30)7-5-15(27)26(36)37/h4,6,8-10,15-16,23-24,34H,5,7,11-12,27H2,1-3H3,(H,28,35)(H,29,30)(H,31,32)(H,36,37)

InChI Key

FMZXKQSOVLOYNU-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131132)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	240.02 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	150 m³·mol⁻¹	ChemAxon
Polarizability	60.49 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

HMDB0131132

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 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000111541)

MOL for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000111541 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-(4-methoxy-2-oxo-2H-pyran-6-yl)ethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)