ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid (CFc000125916)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:56 UTC

Chemfont ID

CFc000125916

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₅NO₁₀

Average Molecular Weight

499.472

Monoisotopic Molecular Weight

499.147846009

IUPAC Name

3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxochromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)CC(C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=C(O)C2=CC=CC=C2OC1=O

InChI Identifier

InChI=1S/C25H25NO10/c1-11(27)10-15(17-18(28)14-4-2-3-5-16(14)35-25(17)34)12-6-8-13(9-7-12)26-23-21(31)19(29)20(30)22(36-23)24(32)33/h2-9,15,19-23,26,28-31H,10H2,1H3,(H,32,33)

InChI Key

RXJJHRUKHLEUEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
4-hydroxycoumarin
Hydroxycoumarin
Coumarin
Glycosyl compound
N-glycosyl compound
Benzopyran
1-benzopyran
Phenylalkylamine
Aniline or substituted anilines
Beta-hydroxy acid
Pyranone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Amino acid or derivatives
Amino acid
Ketone
Lactone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145507)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	1.22	ALOGPS
logP	0.12	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	0.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.58 m³·mol⁻¹	ChemAxon
Polarizability	49.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0145507

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 3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid (CFc000125916)

MOL for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

3D MOL for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

3D SDF for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

3D-SDF for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

PDB for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

3D PDB for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

SMILES for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

INCHI for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

Structure for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)

3D Structure for CFc000125916 (3,4,5-trihydroxy-6-({4-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-3-oxobutyl]phenyl}amino)oxane-2-carboxylic acid)