ContaminantDB: Ovalitenone

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:49:32 UTC

Update Date

2016-11-09 01:17:55 UTC

Accession Number

CHEM024629

Identification

Common Name

Ovalitenone

Class

Small Molecule

Description

Ovalitenone is found in fruits. Ovalitenone is isolated from Rhus chinensis (Chinese gall

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-(1,3-Benzodioxol-5-yl)-3-(4-methoxy-5-benzofuranyl)-1,3-propanedione, 9ci	HMDB
Glabra I	HMDB

Chemical Formula

C₁₉H₁₄O₆

Average Molecular Mass

338.311 g/mol

Monoisotopic Mass

338.079 g/mol

CAS Registry Number

64280-22-4

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione

Traditional Name

ovalitenone

SMILES

COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3

InChI Key

SDJBCBKWKASUCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Butyrophenone
Benzodioxole
Benzofuran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1,3-diketone
1,3-dicarbonyl compound
Benzenoid
Furan
Heteroaromatic compound
Ketone
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120372 )

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	0.05 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.69 m³·mol⁻¹	ChemAxon
Polarizability	33.45 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	splash10-002b-3902000000-c5a47169f9f13e28d1c7	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	splash10-000i-0109000000-f3be63413c5909f25ad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007c-0619000000-3de46cc6c7af90a83124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-3951000000-9faa1e96553bda5aef0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-5339eb0c4575039d3555	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0409000000-9fc96d919705e8bee4c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3911000000-31933d140b16859abba4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-4d0563d25991a3f4db9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0609000000-96618623811b49f81e95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9601000000-31f5b04fdd1b70c53950	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0819000000-9c5083ddafc901fd99a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002s-0903000000-d7ce45c89d214fe3af88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-1911000000-1401622ea639cfa3539e	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

HMDB0030619

FooDB ID

FDB002517

Phenol Explorer ID

Not Available

KNApSAcK ID

C00007017

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

545372

ChEBI ID

Not Available

PubChem Compound ID

627910

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.

Ovalitenone (CHEM024629)

Structure for CHEM024629: Ovalitenone