ContaminantDB: Murrayazolinol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:11:29 UTC

Update Date

2016-11-09 01:19:25 UTC

Accession Number

CHEM032171

Identification

Common Name

Murrayazolinol

Class

Small Molecule

Description

Minor alkaloid from the stem bark of Murraya koenigii (curryleaf tree). Murrayazolinol is found in herbs and spices.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₂

Average Molecular Mass

347.450 g/mol

Monoisotopic Mass

347.189 g/mol

CAS Registry Number

125287-09-4

IUPAC Name

3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaen-16-ol

Traditional Name

3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaen-16-ol

SMILES

CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4

InChI Identifier

InChI=1S/C23H25NO2/c1-12-9-14-13-7-5-6-8-17(13)24-20(14)19-15-11-23(4,26-21(12)19)18(25)10-16(15)22(24,2)3/h5-9,15-16,18,25H,10-11H2,1-4H3

InChI Key

SIYXICWJEWHFMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Carbazole
Chromane
Benzopyran
1-benzopyran
Indole
Indole or derivatives
Alkyl aryl ether
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Secondary alcohol
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen 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	0.0065 g/L	ALOGPS
logP	4.78	ALOGPS
logP	4.27	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	34.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.67 m³·mol⁻¹	ChemAxon
Polarizability	39.74 Å³	ChemAxon
Number of Rings	6	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	splash10-001i-1009000000-d98874edbac77c01b9e3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-9004500000-fd11b307763e6113d798	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-35ed5876bdeee9bc5409	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-423acd4dc4adc94381d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-0129000000-7e95290d118a783bc22f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-c0b80cbb86c90887d132	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-af3268e7edb7b39d358c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03gl-0069000000-6389c09012c0e84732a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-05ac4a26ff2e3947323e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-05ac4a26ff2e3947323e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-6bba9bd57e4d00b6416e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-ab67125844443fd5f194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-ab67125844443fd5f194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0009000000-8a19c29efe9c8c34fa27	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

HMDB0038827

FooDB ID

FDB018257

Phenol Explorer ID

Not Available

KNApSAcK ID

C00024742

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

156922

ChEBI ID

Not Available

PubChem Compound ID

180314

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.

Murrayazolinol (CHEM032171)

Structure for CHEM032171: Murrayazolinol