ContaminantDB: Dictyoquinazol B

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:18:36 UTC

Update Date

2016-11-09 01:20:58 UTC

Accession Number

CHEM033621

Identification

Common Name

Dictyoquinazol B

Class

Small Molecule

Description

Dictyoquinazol B is found in mushrooms. Dictyoquinazol B 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-1,2,3,4-tetrahydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxyquinazoline	HMDB
Dictyoquinazol b	MeSH

Chemical Formula

C₁₈H₂₀N₂O₄

Average Molecular Mass

328.362 g/mol

Monoisotopic Mass

328.142 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1

InChI Identifier

InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3

InChI Key

ZPMNGXXERQAMJD-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
Anisole
Benzyl alcohol
Phenol ether
Dialkylarylamine
Aniline or substituted anilines
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Aromatic alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	0.58 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.71	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.17 m³·mol⁻¹	ChemAxon
Polarizability	35.13 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	splash10-01ot-0695000000-aac7d6222195b0155443	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3409000000-028622b05fd57f7171b1	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	splash10-0udi-0039000000-7c0948e29535d9d9dc12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0094000000-c38f22c7d72df5678c88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-0390000000-0bd77552bcfdeee70026	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0093000000-cce7af68775bf6c042cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-0090000000-94f2b99949ad32c87ae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l6-0290000000-6bb5e90360a6550713cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-ec9126c93ba50a31f797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-0229000000-ce44b64652505a0d93de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-1920000000-52060ba93e239942c9ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0069000000-6386b73f5b5cae727373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-0090000000-e8f802ebb6ad1517c6a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ai-1390000000-e650587869c9ea39bc2e	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

HMDB0040441

FooDB ID

FDB020192

Phenol Explorer ID

Not Available

KNApSAcK ID

C00045853

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9078825

ChEBI ID

174418

PubChem Compound ID

10903565

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 B (CHEM033621)

Structure for CHEM033621: Dictyoquinazol B