Showing Compound Anthriscinol (FDB021418)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:41 UTC

Update date

2019-11-26 03:20:21 UTC

Primary ID

FDB021418

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Anthriscinol

Description

Anthriscinol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Anthriscinol has been detected, but not quantified in, herbs and spices. This could make anthriscinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Anthriscinol.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methoxy-4,5-methylenedioxycinnamyl alcohol	HMDB
Anthriscinol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	10 g/L	ALOGPS
logP	1.47	ALOGPS
logP	1.46	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.94 m³·mol⁻¹	ChemAxon
Polarizability	21.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H12O4

IUPAC name

1-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

InChI Identifier

InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h3-5,8,12H,1,6H2,2H3

InChI Key

LCVLPWQYHIJWCD-UHFFFAOYSA-N

Isomeric SMILES

COC1=C2OCOC2=CC(=C1)C(O)C=C

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

Classification

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Secondary alcohol
Oxacycle
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 63.45%; H 5.81%; O 30.74%	DFC
Melting Point	Mp 83-84°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Anthriscinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f7o-2900000000-27915d88488fcee00a81	Spectrum
Predicted GC-MS	Anthriscinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fkl-9440000000-8262933a35837c276b25	Spectrum
Predicted GC-MS	Anthriscinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Anthriscinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0960000000-3b1894054de3d2774041	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0920000000-8f73e4bf3d7dd1e6d975	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1900000000-248dc34a9cf159c0909c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-cadf8e521fe4b52c75bc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0960000000-0676ddbdf7c4a71a7ace	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-5900000000-3c1a385548fbfb2a0fba	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-66592e9fc85d0a1bc0aa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0980000000-13ba31f0ab7ac766f5f0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ko-6900000000-c0efee5084d1c4b5b3c2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-b29c8f92b95b5133fd63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0950000000-4b386ef9ff0ea376bfa3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7960000000-bb3040d4f760af9e8f7c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13250360

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41461

CRC / DFC (Dictionary of Food Compounds) ID

LXD47-B:NSV15-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Anthriscinol (FDB021418)

Structure for FDB021418 (Anthriscinol)