ContaminantDB: O-Isopentenylhalfordinol

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:38:19 UTC

Update Date

2016-11-09 01:17:52 UTC

Accession Number

CHEM024332

Identification

Common Name

O-Isopentenylhalfordinol

Class

Small Molecule

Description

O-Isopentenylhalfordinol is found in fruits. O-Isopentenylhalfordinol is an alkaloid from Aegle marmelos (bael fruit

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine, 9ci	HMDB
O-(3,3-Dimethylallyl)halfordinol	HMDB
O-Prenylhalfordinol	HMDB

Chemical Formula

C₁₉H₁₈N₂O₂

Average Molecular Mass

306.358 g/mol

Monoisotopic Mass

306.137 g/mol

CAS Registry Number

17190-80-6

IUPAC Name

3-(5-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1,3-oxazol-2-yl)pyridine

Traditional Name

3-(5-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1,3-oxazol-2-yl)pyridine

SMILES

CC(C)=CCOC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3

InChI Key

CPMFTHYYYPZYOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Phenoxy compound
Phenol ether
2,5-disubstituted 1,3-oxazole
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.035 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.31 m³·mol⁻¹	ChemAxon
Polarizability	34.95 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	splash10-000f-5490000000-d02a79f4ec33bc3f8921	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	splash10-0a4i-2029000000-466cb2e07c4eb4f7748a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9141000000-2c41fd89da3e90d6427f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc0-9410000000-432c25e7ad279a637037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0039000000-8259f7f2a86885d4765d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0091000000-d4ca34d984a68e9b7cb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003i-4690000000-e57eab2fa874d1b3be14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0096000000-09195325fbcbaf3bf963	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-1092000000-472034f4c28d277485ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-7590000000-4a841385ca477d521256	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0093000000-c0dccdd24ca7060322eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0097000000-9c04eb5dfba60ec67438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-0690000000-b99d16442ac11cca36c0	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

HMDB0030308

FooDB ID

FDB002146

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057139

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

536452

ChEBI ID

Not Available

PubChem Compound ID

617263

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.

O-Isopentenylhalfordinol (CHEM024332)

Structure for CHEM024332: O-Isopentenylhalfordinol