ContaminantDB: Nigellidine

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:44:10 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034195

Identification

Common Name

Nigellidine

Class

Small Molecule

Description

Alkaloid from seeds of Nigella sativa (black cumin). Nigellidine is found in herbs and spices.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,7,8,9-Tetrahydro-1-hydroxy-11-(4-hydroxyphenyl)-3-methylpyridazino[1,2-a]indazol-5-ium inner salt, 9ci	HMDB

Chemical Formula

C₁₈H₁₈N₂O₂

Average Molecular Mass

294.348 g/mol

Monoisotopic Mass

294.137 g/mol

CAS Registry Number

120993-86-4

IUPAC Name

11-(4-hydroxyphenyl)-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-1-olate

Traditional Name

11-(4-hydroxyphenyl)-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-1-olate

SMILES

CC1=CC2=C(C(C3=CC=C(O)C=C3)=[N+]3CCCCN23)C([O-])=C1

InChI Identifier

InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)

InChI Key

BYNDPWUDABJNCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridazinoindazoles. Pyridazinoindazoles are compounds containing a pyridazinoindazole moiety, which consists of a pyridazine ring fused to an indazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Pyridazinoindazoles

Alternative Parents

Not Available

Substituents

Not Available

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	0.0058 g/L	ALOGPS
logP	0.48	ALOGPS
logP	0.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.72	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	32.95 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	splash10-092c-0190000000-e8c8f7f449e0bd68b06e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0gi0-3197000000-18d441b61280df2a4541	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	splash10-0002-0090000000-802b1dc93b8407a6e39c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-e89820ef6d7f8e715254	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1940000000-f0728845f6d71dfe336a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-9e7159a937079a8591b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-960d23c08713f87a4e7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1090000000-29aede27d94026376ab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-0d9320ff24c77d3dc094	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-0d9320ff24c77d3dc094	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-0490000000-03797346662478c55bfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-8151dfcb83bc7c9712c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-8151dfcb83bc7c9712c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-5890000000-b53d888ab348b7fdf951	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

HMDB0041061

FooDB ID

FDB020935

Phenol Explorer ID

Not Available

KNApSAcK ID

C00028687

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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.

Nigellidine (CHEM034195)

Structure for CHEM034195: Nigellidine