ContaminantDB: Gravelliferone

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:53:46 UTC

Update Date

2016-11-09 01:17:56 UTC

Accession Number

CHEM024741

Identification

Common Name

Gravelliferone

Class

Small Molecule

Description

Gravelliferone is found in herbs and spices. Gravelliferone is isolated from Ruta graveolens (rue

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci	HMDB
3-(1,1-Dimethylallyl)-7-hydroxy-6-(3-methyl-2-butenyl)coumarin, 8ci	HMDB
Gravelliferone methyl ether	HMDB

Chemical Formula

C₁₉H₂₂O₃

Average Molecular Mass

298.376 g/mol

Monoisotopic Mass

298.157 g/mol

CAS Registry Number

21316-80-3

IUPAC Name

7-hydroxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

Traditional Name

7-hydroxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)chromen-2-one

SMILES

CC(C)=CCC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1O

InChI Identifier

InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3

InChI Key

HEPYYVMIJBDNIM-UHFFFAOYSA-N

Chemical Taxonomy

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
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.011 g/L	ALOGPS
logP	5.14	ALOGPS
logP	4.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.4 m³·mol⁻¹	ChemAxon
Polarizability	34.14 Å³	ChemAxon
Number of Rings	2	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	splash10-0569-2090000000-d84e5fd1eaa2c8cbfb3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a6r-3009000000-d0397661aae55b32bca1	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
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-052f-0590000000-3b2f02a552d98e956845	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-1902000000-2de68ea3469d131f254b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-20fc3ac195511a0b396f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-015d-3090000000-9b0db5399e2e22702eac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9240000000-fa228275309a74e9166e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-2468ce82ac20b5a990ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0190000000-29c3cfcb98b50c664d4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nr-7980000000-56e920be926feb1aa30a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0005-0090000000-6b3a08e1facdccdc945a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0190000000-06c381e4ea4fa95222fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbd-3390000000-43e586456c0944499df7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-79d5bf1412a00d5e8553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0190000000-480640f7e7c6fa5ca566	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0jdi-0590000000-6ae0fb700abbc4163927	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

HMDB0030729

FooDB ID

FDB002655

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21615441

ChEBI ID

Not Available

PubChem Compound ID

14133589

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.

Gravelliferone (CHEM024741)

Structure for CHEM024741: Gravelliferone