ChemFOnt: Showing chemical card for Vitexin 2''-xyloside (CFc000282042)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:01 UTC

Chemfont ID

CFc000282042

Molecule Identification

Common Name

Vitexin 2''-xyloside

Definition

Vitexin 2''-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vitexin 2''-xyloside can be found in lemon, which makes vitexin 2''-xyloside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₄

Average Molecular Weight

564.4921

Monoisotopic Molecular Weight

564.147905604

IUPAC Name

8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

3681-93-4

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1

InChI Key

BBUDILRMCLBZGM-AOGPCRGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302526)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.63 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.48 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302526

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004985

KNApSAcK ID

Not Available

Chemspider ID

59696342

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 Vitexin 2''-xyloside (CFc000282042)

MOL for CFc000282042 (Vitexin 2''-xyloside)

3D MOL for CFc000282042 (Vitexin 2''-xyloside)

3D SDF for CFc000282042 (Vitexin 2''-xyloside)

3D-SDF for CFc000282042 (Vitexin 2''-xyloside)

PDB for CFc000282042 (Vitexin 2''-xyloside)

3D PDB for CFc000282042 (Vitexin 2''-xyloside)

SMILES for CFc000282042 (Vitexin 2''-xyloside)

INCHI for CFc000282042 (Vitexin 2''-xyloside)

Structure for CFc000282042 (Vitexin 2''-xyloside)

3D Structure for CFc000282042 (Vitexin 2''-xyloside)