ContaminantDB: Isosakuranetin 7-xyloside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:19:09 UTC

Update Date

2016-11-09 01:19:11 UTC

Accession Number

CHEM031006

Identification

Common Name

Isosakuranetin 7-xyloside

Class

Small Molecule

Description

Isosakuranetin 7-xyloside is found in fruits. Isosakuranetin 7-xyloside is isolated from Prunus cerasoides (wild Himalayan cherry).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isosakuranetin 7-O-xyloside	HMDB

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Mass

418.394 g/mol

Monoisotopic Mass

418.126 g/mol

CAS Registry Number

83728-89-6

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3

InChI Key

CNNUKFIXGVQJSF-UHFFFAOYSA-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
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
O-glycosyl compound
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.65 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.34	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	42.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdr-6119300000-3214401a2a70a8dcd11c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-3152039000-cf1ca605d48369af1248	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gbi-0190500000-8011903abc1ee19de19a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0390000000-5e0366e20b74d1efed2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fy9-1960000000-6096a12b4864e8672079	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-3293800000-93bacfa8a20be597afb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1191000000-fcd12228701e474c0773	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-3390000000-6aaef89a26d133fd5a77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-32386c96f04ff8fe5fa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0030900000-0dcf40ec21d5dc9d2906	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-4290000000-4d79c12da774d1b6c10e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0022900000-998cd3dd4b937895b9af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0670-0048900000-d9c9d74bbd455f5a4dd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0091000000-482fcca47d36819ac51c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037486

FooDB ID

FDB016557

Phenol Explorer ID

Not Available

KNApSAcK ID

C00008221

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

74819383

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Isosakuranetin 7-xyloside (CHEM031006)

Structure for CHEM031006: Isosakuranetin 7-xyloside