ChemFOnt: Showing chemical card for Demethyltexasin 4'-O-glucoside (CFc000281460)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:52 UTC

Chemfont ID

CFc000281460

Molecule Identification

Common Name

Demethyltexasin 4'-O-glucoside

Definition

Demethyltexasin 4'-o-glucoside is a member of the class of compounds known as isoflavonoid o-glycosides. Isoflavonoid o-glycosides are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Demethyltexasin 4'-o-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethyltexasin 4'-o-glucoside can be found in soy bean, which makes demethyltexasin 4'-o-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

34307-23-8

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=C(C=C(O)C(O)=C3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1

InChI Key

ZWSNUPOSLDAWJS-QNDFHXLGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-4p-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301944)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.16	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.83 m³·mol⁻¹	ChemAxon
Polarizability	42.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001656

KNApSAcK ID

Not Available

Chemspider ID

59696217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121596018

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Demethyltexasin 4'-O-glucoside (CFc000281460)

MOL for CFc000281460 (Demethyltexasin 4'-O-glucoside)

3D MOL for CFc000281460 (Demethyltexasin 4'-O-glucoside)

3D SDF for CFc000281460 (Demethyltexasin 4'-O-glucoside)

3D-SDF for CFc000281460 (Demethyltexasin 4'-O-glucoside)

PDB for CFc000281460 (Demethyltexasin 4'-O-glucoside)

3D PDB for CFc000281460 (Demethyltexasin 4'-O-glucoside)

SMILES for CFc000281460 (Demethyltexasin 4'-O-glucoside)

INCHI for CFc000281460 (Demethyltexasin 4'-O-glucoside)

Structure for CFc000281460 (Demethyltexasin 4'-O-glucoside)

3D Structure for CFc000281460 (Demethyltexasin 4'-O-glucoside)