ContaminantDB: 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:19:03 UTC

Update Date

2016-11-09 01:19:11 UTC

Accession Number

CHEM031003

Identification

Common Name

2',4',6'-Trihydroxydihydrochalcone 2'-glucoside

Class

Small Molecule

Description

2',4',6'-Trihydroxydihydrochalcone 2'-glucoside is found in pomes. 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside occurs in Malus species.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₉

Average Molecular Mass

420.410 g/mol

Monoisotopic Mass

420.142 g/mol

CAS Registry Number

31018-48-1

IUPAC Name

1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

Traditional Name

1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

SMILES

OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2

InChI Key

NLGUKXQDDTZCDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Aryl ketone
Anisole
Methoxybenzene
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:66331 )
polyphenol (CHEBI:66331 )
chalcones (CHEBI:66331 )
chalcones (C16417 )
Chalcones and dihydrochalcones (C16417 )
Chalcones and dihydrochalcones (LMPK12120294 )

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	1.59 g/L	ALOGPS
logP	0.5	ALOGPS
logP	1.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.87 m³·mol⁻¹	ChemAxon
Polarizability	41.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6915200000-ffdabe560676a5ea9c6a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-5660019000-c3c1534c7ce73ff70632	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0090000000-d9abf5cecf64cc334385	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1900000000-368dc32fe311a00031cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0900000000-4917b5ee4aaae47d570e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0690000000-c7cb407ccf2364b135d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pb9-0690000000-8ce4104256857c65209b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0090000000-a3358a04ff275ff6b9f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0900000000-f100d3ffce21e552140b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0090000000-6ed2247ca91e068982dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0pb9-0590000000-a1dd8ca1e0f54b048a7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udr-1900000000-fc874600e3f5b3077b38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0900000000-40a397306158acf1879d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udr-1900000000-12e2bc995488c31a3319	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pi0-0290600000-1bd02344150826a04fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-2890000000-c135e54bbac683946696	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-3930000000-03ef401065c47780d7c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-1371900000-4ae09f08162fd9556108	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1590100000-d52b66bd78efe15cd8ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap0-3960000000-db4f88457849ee2bf559	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0121900000-b17a2824a0e6964b5551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdi-1970000000-16a18f6d9a421dc3bf55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-4910000000-f0bc4aeeb57e2175c6e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-1451900000-ab800a7345a779c79200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3920100000-37c02f5cf18931cc69f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8931000000-427d18d545554366ff88	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

HMDB0037483

FooDB ID

FDB016554

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4256839

ChEBI ID

172661

PubChem Compound ID

5080434

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.

2',4',6'-Trihydroxydihydrochalcone 2'-glucoside (CHEM031003)

Structure for CHEM031003: 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside