ContaminantDB: Necatorine

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:20:30 UTC

Update Date

2016-11-09 01:19:27 UTC

Accession Number

CHEM032372

Identification

Common Name

Necatorine

Class

Small Molecule

Description

Necatorine is found in mushrooms. Necatorine is an alkaloid from the mushroom Lactarius necator.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
5-Hydroxycoumaro(7,8-c)cinnoline	MeSH
5-Hydroxycoumaro(6,7-c)cinnoline	MeSH
11-Hydroxy-2H-benzo(c)pyrano(2,3-H)cinnolin-2-one	HMDB
11-Hydroxy-2H-benzo[c]pyrano[2,3-H]cinnolin-2-one, 9ci	HMDB
Necatorin	HMDB
Carbon tetrachloride	ChEBI
CCL4	ChEBI
Kohlenstofftetrachlorid	ChEBI
Tetra	ChEBI
Tetrachloridocarbon	ChEBI
Tetrachlorkohlenstoff	ChEBI
Tetrachlormethan	ChEBI
Tetrachloromethane	KEGG
Carbon chloride?	HMDB
Carbon tet	HMDB
Carbontetrachloride	HMDB
F10	HMDB
Freon 10	HMDB
Halon 104	HMDB
Halon 1040	HMDB
HSDB 53	HMDB
Methane tetrachloride	HMDB
Perchloromethane	HMDB
R10	HMDB
Refrigerant R10	HMDB
Tetrachloro-methane	HMDB
Tetrachloromethane, 9ci	HMDB
Tetrasol	HMDB
Thawpit	HMDB
Univerm	HMDB
Vermoestricid	HMDB
Tetrachloride, carbon	HMDB

Chemical Formula

C₁₅H₈N₂O₃

Average Molecular Mass

264.236 g/mol

Monoisotopic Mass

264.053 g/mol

CAS Registry Number

89915-35-5

IUPAC Name

9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one

Traditional Name

9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one

SMILES

OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2

InChI Identifier

InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H

InChI Key

WNQBVKOXDIYRFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Diazanaphthalene
Benzopyran
Cinnoline
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyridazine
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
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	0.12 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.03	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.02	ChemAxon
pKa (Strongest Basic)	1.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	73.39 m³·mol⁻¹	ChemAxon
Polarizability	25.9 Å³	ChemAxon
Number of Rings	4	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	splash10-029i-0090000000-3c5132bac5f8ee787484	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9086000000-be8ab3c5811db476eff7	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	splash10-014i-0090000000-18a1ba1992601177dfc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-2bc1d8302ed38aa8a2f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-1490000000-a18f54f87e342204f47d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-a24d2e3f3e4b0d59fc65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-e9ff52348ee37b35e571	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-0690000000-ee636bfabc1235026f0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3fa7cc4700cbf2f24722	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-3fa7cc4700cbf2f24722	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-a65e42cbc7521c1de576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-6315ae722cd8f52a48b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-6315ae722cd8f52a48b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ri-0090000000-fdfafe7fa5a399554c51	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

HMDB0039035

FooDB ID

FDB018532

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

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.

Necatorine (CHEM032372)

Structure for CHEM032372: Necatorine