ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid (CFc000131132)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:02 UTC

Chemfont ID

CFc000131132

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-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-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₆O₉

Average Molecular Weight

340.284

Monoisotopic Molecular Weight

340.079432095

IUPAC Name

3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2CC3=CC=CC=C3OC2=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C15H16O9/c16-9-10(17)12(13(19)20)24-15(11(9)18)23-8-5-6-3-1-2-4-7(6)22-14(8)21/h1-4,8-12,15-18H,5H2,(H,19,20)

InChI Key

RXHQQESAWPPOIN-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-3-o-glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
3,4-dihydrocoumarin
O-glycosyl compound
Glycosyl compound
Chromane
1-benzopyran
Benzopyran
Beta-hydroxy acid
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Hydroxy acid
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	24.4 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-0.44	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.23 m³·mol⁻¹	ChemAxon
Polarizability	31.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0150723

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-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid (CFc000131132)

MOL for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000131132 (3,4,5-trihydroxy-6-[(2-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]oxane-2-carboxylic acid)