ContaminantDB: Dictyoquinazol C

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:18:38 UTC

Update Date

2016-11-09 01:20:58 UTC

Accession Number

CHEM033622

Identification

Common Name

Dictyoquinazol C

Class

Small Molecule

Description

Dictyoquinazol C is found in mushrooms. Dictyoquinazol C is an alkaloid from Dictyophora indusiata.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Formyl-2,3-dihydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(1H)-quinazolinone	HMDB
Dictyoquinazol C	MeSH

Chemical Formula

C₁₈H₁₈N₂O₅

Average Molecular Mass

342.346 g/mol

Monoisotopic Mass

342.122 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

Traditional Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-2H-quinazoline-1-carbaldehyde

SMILES

COC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O

InChI Identifier

InChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3

InChI Key

RFAIUXGESYTSKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Methoxyaniline
Phenoxy compound
Anisole
Benzyl alcohol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Ether
Carboxylic acid derivative
Azacycle
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic alcohol
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	0.27 g/L	ALOGPS
logP	0.91	ALOGPS
logP	0.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.78 m³·mol⁻¹	ChemAxon
Polarizability	35.38 Å³	ChemAxon
Number of Rings	3	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	splash10-03di-0429000000-ffb91a862e0b092209fc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4429000000-1ceca4dd745650fa6a37	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	splash10-014j-0029000000-38f1206897b259b3e941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0195000000-d09ef4c48804aa0a0436	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0290000000-0e3d70435ed3b1489a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0039000000-1515eb770828fc86935c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-0091000000-349e9f059e124c0660a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7j-0390000000-12fceaaef02cf44bc507	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0059000000-3eb1e7ffbb53948e4e60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-0092000000-bb7e40cc672e3a149fa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9381000000-c3f9fc141124106f984f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-acc9d6eb85ec8b86f22d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0319000000-e504627ee2c7403cadb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p2-0950000000-50a9369f754a80ca66ae	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

HMDB0040442

FooDB ID

FDB020193

Phenol Explorer ID

Not Available

KNApSAcK ID

C00045854

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9275091

ChEBI ID

166519

PubChem Compound ID

11099949

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.

Dictyoquinazol C (CHEM033622)

Structure for CHEM033622: Dictyoquinazol C