ChemFOnt: Showing chemical card for 4-Acetyl-2-prenylphenol glucoside (CFc000019185)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:02 UTC

Chemfont ID

CFc000019185

Molecule Identification

Common Name

4-Acetyl-2-prenylphenol glucoside

Definition

4-Acetyl-2-prenylphenol glucoside is found in herbs and spices. 4-Acetyl-2-prenylphenol glucoside is a constituent of Helichrysum italicum (curry plant).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₇

Average Molecular Weight

366.4055

Monoisotopic Molecular Weight

366.167853186

IUPAC Name

1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one

Traditional Name

1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethanone

CAS Registry Number

26932-05-8

SMILES

CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O

InChI Identifier

InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3

InChI Key

GVWZZKUSNVNWGC-UHFFFAOYSA-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
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Benzoyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038282)
Cytoplasm (HMDB: HMDB0038282)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038282)

Source

Exogenous

Exogenous (HMDB: HMDB0038282)

Food

Food (HMDB: HMDB0038282)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038282)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038282)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.5 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.69	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.83 m³·mol⁻¹	ChemAxon
Polarizability	38.35 Å³	ChemAxon
Number of Rings	2	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

HMDB0038282

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017580

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

85134319

PDB ID

Not Available

ChEBI ID

175700

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-2-prenylphenol glucoside (CFc000019185)

MOL for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

3D MOL for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

3D SDF for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

3D-SDF for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

PDB for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

3D PDB for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

SMILES for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

INCHI for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

Structure for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)

3D Structure for CFc000019185 (4-Acetyl-2-prenylphenol glucoside)