ContaminantDB: Egonol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:23:28 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028342

Identification

Common Name

Egonol

Class

Small Molecule

Description

A member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol	ChEBI
2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol, 9ci	HMDB
5-(2-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran	HMDB
Isolated from leaves OF styrax ferrugineus	HMDB

Chemical Formula

C₁₉H₁₈O₅

Average Molecular Mass

326.343 g/mol

Monoisotopic Mass

326.115 g/mol

CAS Registry Number

530-22-3

IUPAC Name

3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol

Traditional Name

3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol

SMILES

COC1=CC(CCCO)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3

InChI Key

VOLZBKQSLGCZGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:69558 )
1-benzofurans (CHEBI:69558 )
benzodioxoles (CHEBI:69558 )
primary alcohol (CHEBI:69558 )

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	0.041 g/L	ALOGPS
logP	3.61	ALOGPS
logP	3.13	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.96	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.31 m³·mol⁻¹	ChemAxon
Polarizability	36.17 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	splash10-0532-1193000000-8cb62f2784707fc5a204	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9126000000-f4d5688654936ed3db45	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0019000000-f8bcfd6e2493aaad3c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1039000000-b1252585836534e157ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vj-3390000000-a0984f2545aeed28c448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0029000000-511a3c5ada39a7527386	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0069000000-7167a3be1810e44caad9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kkc-3291000000-0f699506569c6b11cf1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-9e96b9c23c7cae4a8238	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0069000000-1b43278bbf87d7e7e444	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-0094000000-7e312faee3e7c46e2251	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0019000000-b8a064dadba2319752b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r0-0096000000-66b470da64ad7995924d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v03-0091000000-23596741e7687c09b2da	Spectrum