ChemFOnt: Showing chemical card for 6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000110446)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:42 UTC

Chemfont ID

CFc000110446

Molecule Identification

Common Name

6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({3-[(1e)-but-1-en-1-yl]-1-oxo-1h-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[(1e)-but-1-en-1-yl]-7-hydroxy-1h-isochromen-1-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₂₀O₉

Average Molecular Weight

392.36

Monoisotopic Molecular Weight

392.110732224

IUPAC Name

6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({3-[(1E)-but-1-en-1-yl]-1-oxoisochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

[H]\C(CC)=C(\[H])C1=CC2=C(C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(=O)O1

InChI Identifier

InChI=1S/C19H20O9/c1-2-3-4-10-7-9-5-6-11(8-12(9)18(25)26-10)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-8,13-16,19-22H,2H2,1H3,(H,23,24)/b4-3+

InChI Key

KDRAHWWVJRTWMO-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Isocoumarin
Benzopyran
2-benzopyran
Beta-hydroxy acid
Pyranone
Monosaccharide
Pyran
Oxane
Hydroxy acid
Benzenoid
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130037)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.6 g/L	ALOGPS
logP	0.83	ALOGPS
logP	1.21	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.84	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	5	ChemAxon
Refractivity	95.99 m³·mol⁻¹	ChemAxon
Polarizability	38.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0130037

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088855

KNApSAcK ID

Not Available

Chemspider ID

74886738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131836242

PDB ID

Not Available

ChEBI ID

193207

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000110446)

MOL for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000110446 (6-({3-[(1E)-but-1-en-1-yl]-1-oxo-1H-isochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)