ContaminantDB: Zederone

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:53:12 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030428

Identification

Common Name

Zederone

Class

Small Molecule

Description

Zederone is a constituent of the rhizome of Curcuma zedoaria (zedoary).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyanidin 3-(6-O-p-coumarylglucoside)	HMDB
Cyanidin 3-(6-p-coumaroylglucoside)	HMDB
Cyanidin 3-O-(6''-p-coumaroyl-glucoside)	HMDB
Zederone	MeSH

Chemical Formula

C₁₅H₁₈O₃

Average Molecular Mass

246.302 g/mol

Monoisotopic Mass

246.126 g/mol

CAS Registry Number

7727-79-9

IUPAC Name

(8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one

Traditional Name

(8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one

SMILES

CC1=COC2=C1C(=O)C1OC1(C)CC\C=C(C)\C2

InChI Identifier

InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+

InChI Key

CVIVANCKIBYAOP-WEVVVXLNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Aryl ketone
Aryl alkyl ketone
Furan
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Ether
Oxirane
Oxacycle
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	0.076 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.74 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.7 m³·mol⁻¹	ChemAxon
Polarizability	26.36 Å³	ChemAxon
Number of Rings	3	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	splash10-003s-3090000000-3440ed8172a145d43063	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	splash10-0002-0090000000-dfb179f736c51fef9ec3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3290000000-57b0b09eea5a72942747	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e8c50acf616f80050e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-5a1ce587affb3e85371d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-84fa1adc596be1c286c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5a-7910000000-4ea27ab7f39c5a20d971	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-7216d1413b7714a094f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0090000000-bc563c15d1b661e0b96f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0090000000-9b61bf21c39cb64de8bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-851e47b490f6973ef9e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-ed1ef60c1b631f7b92d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-0090000000-f03d8d8692c0f259ff03	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

HMDB0036767

FooDB ID

FDB015708

Phenol Explorer ID

KNApSAcK ID

C00006800

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Phenylacetaldehyde

Chemspider ID

24808209

ChEBI ID

Not Available

PubChem Compound ID

11492496

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.

Zederone (CHEM030428)

Structure for CHEM030428: Zederone