ChemFOnt: Showing chemical card for Apigenin 7-di-O-xyloside (CFc000282316)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:33 UTC

Chemfont ID

CFc000282316

Molecule Identification

Common Name

Apigenin 7-di-O-xyloside

Definition

Apigenin 7-di-o-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 7-di-o-xyloside can be found in olive, which makes apigenin 7-di-o-xyloside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₁₅

Average Molecular Weight

566.4649

Monoisotopic Molecular Weight

566.127170162

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

None

SMILES

O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1

InChI Key

AYWNPQYSGVEBBX-DXIOFANKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Hemiacetal
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302800)

Food

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.06 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-0.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.61 m³·mol⁻¹	ChemAxon
Polarizability	53 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	No	ChemAxon

External Links

HMDB ID

HMDB0302800

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006304

KNApSAcK ID

Not Available

Chemspider ID

59696397

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 Apigenin 7-di-O-xyloside (CFc000282316)

MOL for CFc000282316 (Apigenin 7-di-O-xyloside)

3D MOL for CFc000282316 (Apigenin 7-di-O-xyloside)

3D SDF for CFc000282316 (Apigenin 7-di-O-xyloside)

3D-SDF for CFc000282316 (Apigenin 7-di-O-xyloside)

PDB for CFc000282316 (Apigenin 7-di-O-xyloside)

3D PDB for CFc000282316 (Apigenin 7-di-O-xyloside)

SMILES for CFc000282316 (Apigenin 7-di-O-xyloside)

INCHI for CFc000282316 (Apigenin 7-di-O-xyloside)

Structure for CFc000282316 (Apigenin 7-di-O-xyloside)

3D Structure for CFc000282316 (Apigenin 7-di-O-xyloside)