ChemFOnt: Showing chemical card for 1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane (CFc000282601)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:06 UTC

Chemfont ID

CFc000282601

Molecule Identification

Common Name

1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane

Definition

1-(4-o-beta-d-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-(4-o-beta-d-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane can be found in ginger, which makes 1-(4-o-beta-d-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-O-b-D-Glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane	Generator
1-(4-O-Β-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane	Generator

Chemical Formula

C₂₅H₄₂O₇

Average Molecular Weight

454.5968

Monoisotopic Molecular Weight

454.293053698

IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

None

SMILES

CCCCCC(C)CC(C)CCC1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C25H42O7/c1-5-6-7-8-16(2)13-17(3)9-10-18-11-12-19(20(14-18)30-4)31-25-24(29)23(28)22(27)21(15-26)32-25/h11-12,14,16-17,21-29H,5-10,13,15H2,1-4H3/t16?,17?,21-,22-,23+,24-,25-/m1/s1

InChI Key

VFLYULAVOFVIAM-RRDRPCBCSA-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303085)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.33	ChemAxon
logS	-4.1	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	108.61 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	122.19 m³·mol⁻¹	ChemAxon
Polarizability	52.62 Å³	ChemAxon
Number of Rings	2	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

HMDB0303085

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007713

KNApSAcK ID

Not Available

Chemspider ID

59696440

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 1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane (CFc000282601)

MOL for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

3D MOL for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

3D SDF for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

3D-SDF for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

PDB for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

3D PDB for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

SMILES for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

INCHI for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

Structure for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)

3D Structure for CFc000282601 (1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane)