Showing Compound 3-(1,1-Dimethylallyl)scopoletin (FDB012407)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:09 UTC

Update date

2019-11-26 03:06:43 UTC

Primary ID

FDB012407

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(1,1-Dimethylallyl)scopoletin

Description

3-(1,1-Dimethylallyl)scopoletin belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 3-(1,1-Dimethylallyl)scopoletin has been detected, but not quantified in, herbs and spices. This could make 3-(1,1-dimethylallyl)scopoletin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(1,1-Dimethylallyl)scopoletin.

CAS Number

19723-23-0

Structure

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

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.6	ALOGPS
logP	2.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.23	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.62 m³·mol⁻¹	ChemAxon
Polarizability	27.44 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

C15H16O4

IUPAC name

7-hydroxy-6-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

InChI Identifier

InChI=1S/C15H16O4/c1-5-15(2,3)10-6-9-7-13(18-4)11(16)8-12(9)19-14(10)17/h5-8,16H,1H2,2-4H3

InChI Key

NEUWPSXOYGGGFO-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1O

Average Molecular Weight

260.2851

Monoisotopic Molecular Weight

260.104859

Classification

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.22%; H 6.20%; O 24.59%	DFC
Melting Point	Mp 132-135°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-(1,1-Dimethylallyl)scopoletin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gea-1290000000-ffcc20d45eed11624375	Spectrum
Predicted GC-MS	3-(1,1-Dimethylallyl)scopoletin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00xr-4097000000-71d3030ec77ac06d0cc3	Spectrum
Predicted GC-MS	3-(1,1-Dimethylallyl)scopoletin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-(1,1-Dimethylallyl)scopoletin, 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	splash10-03di-0090000000-57f6133e534c1e2efefc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-6090000000-6daadd055cecbf1f0e4a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9240000000-65dd2878539e6d9f22c0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-7a17be0d67edef9921db	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-090da48a719b8c00882f	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014v-2940000000-4ccf496faed16016a18b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-07597ad49430bb51c246	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0690-0190000000-4a73bd762df5e781c79d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-0950000000-81779eb4ca958f33f60d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-e4770cf17e3d89a593ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ei-0190000000-2bff7da49954f2b027e3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1490000000-ae2b3313ba2faf4d5473	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4526592

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5377569

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34133

CRC / DFC (Dictionary of Food Compounds) ID

LLQ06-V:HGT04-H

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

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

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 3-(1,1-Dimethylallyl)scopoletin (FDB012407)

Structure for FDB012407 (3-(1,1-Dimethylallyl)scopoletin)