ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid (CFc000125913)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:55 UTC

Chemfont ID

CFc000125913

Molecule Identification

Common Name

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

Definition

3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₅H₂₃NO₁₃

Average Molecular Weight

545.453

Monoisotopic Molecular Weight

545.116939805

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)CC(C1=CC=C(C=C1)N(=O)=O)C1=C(O)C2=C(OC1=O)C=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2

InChI Identifier

InChI=1S/C25H23NO13/c1-10(27)8-14(11-2-4-12(5-3-11)26(35)36)17-18(28)15-9-13(6-7-16(15)38-24(17)34)37-25-21(31)19(29)20(30)22(39-25)23(32)33/h2-7,9,14,19-22,25,28-31H,8H2,1H3,(H,32,33)

InChI Key

IBFRKWDLZLOCJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-6-o-glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
4-hydroxycoumarin
Hydroxycoumarin
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Nitrobenzene
Nitroaromatic compound
Beta-hydroxy acid
Pyranone
Monocyclic benzene moiety
Monosaccharide
Oxane
Hydroxy acid
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Lactone
Organic nitro compound
Ketone
C-nitro compound
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145504)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	225.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.18 m³·mol⁻¹	ChemAxon
Polarizability	51.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0145504

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-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid (CFc000125913)

MOL for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000125913 (3,4,5-trihydroxy-6-({4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxo-2H-chromen-6-yl}oxy)oxane-2-carboxylic acid)