ContaminantDB: Dehydroisochalciporone

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:56:06 UTC

Update Date

2016-11-09 01:18:30 UTC

Accession Number

CHEM027720

Identification

Common Name

Dehydroisochalciporone

Class

Small Molecule

Description

Dehydroisochalciporone is found in mushrooms. Nonpungent constituent of Chalciporus piperatus.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Methyl-2-(7-oxo-1,3,5-nonatrienyl)-3H-azepine	HMDB

Chemical Formula

C₁₆H₁₉NO

Average Molecular Mass

241.328 g/mol

Monoisotopic Mass

241.147 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4Z,6E,8Z)-9-(2-methyl-2H-azepin-7-yl)nona-4,6,8-trien-3-one

Traditional Name

(4Z,6E,8Z)-9-(7-methyl-7H-azepin-2-yl)nona-4,6,8-trien-3-one

SMILES

CCC(=O)\C=C/C=C/C=C\C1=NC(C)C=CC=C1

InChI Identifier

InChI=1S/C16H19NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-14H,3H2,1-2H3/b5-4+,11-6-,13-7-

InChI Key

WJIGOTVFVWHJRY-BYWROCKKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketimine
Ketone
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Imine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.0025 g/L	ALOGPS
logP	4.09	ALOGPS
logP	3.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.5 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-05e9-5930000000-08b18d31bdcc2ef1e76e	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	splash10-0006-0190000000-bf59ae30f893c30b434a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-5930000000-51e7577597c587070f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-9300000000-89bd69cb7926f9e8ad42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-f884a4da7ecfe1f9779f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2390000000-5e051d2ef13005afa11e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9720000000-8b1c80434a54801c5e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0290000000-fee9c049b94bf60e4d36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-1920000000-c55d36cb37e6d57bde28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0arr-2910000000-1e37b228846ba760e0f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0290000000-5b5bc1a8f45d54ecaab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2970000000-806b6ff7cd98dbd1ce84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-0900000000-20e87b2ed11c0a1e2ef4	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

HMDB0033527

FooDB ID

FDB011584

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

35013623

ChEBI ID

169784

PubChem Compound ID

131751448

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.

Dehydroisochalciporone (CHEM027720)

Structure for CHEM027720: Dehydroisochalciporone