ContaminantDB: Bikoeniquinone A

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:32:22 UTC

Update Date

2016-11-09 01:21:02 UTC

Accession Number

CHEM033931

Identification

Common Name

Bikoeniquinone A

Class

Small Molecule

Description

Bikoeniquinone A is found in herbs and spices. Bikoeniquinone A is an alkaloid from roots of Murraya koenigii (curryleaf tree) (Rutaceae).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1'-Methoxy-3,3'-dimethyl-[2,4'-bi-9H-carbazole]-1,4-dione, 9ci	HMDB

Chemical Formula

C₂₇H₂₀N₂O₃

Average Molecular Mass

420.459 g/mol

Monoisotopic Mass

420.147 g/mol

CAS Registry Number

155519-84-9

IUPAC Name

2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

Traditional Name

2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole-1,4-dione

SMILES

COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

InChI Identifier

InChI=1S/C27H20N2O3/c1-13-12-19(32-3)24-22(15-8-4-6-10-17(15)28-24)20(13)21-14(2)26(30)23-16-9-5-7-11-18(16)29-25(23)27(21)31/h4-12,28-29H,1-3H3

InChI Key

WNIJCVSAQYOBMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Anisole
Aryl ketone
Alkyl aryl ether
Benzenoid
Vinylogous amide
Pyrrole
Heteroaromatic compound
Ketone
Azacycle
Ether
Hydrocarbon derivative
Organic nitrogen compound
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	0.00053 g/L	ALOGPS
logP	4.82	ALOGPS
logP	5.05	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-052f-0139500000-28809dd2408f367742d5	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	splash10-00di-0000900000-396ce3d85050edb450f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0103-0695500000-4b8051049c2cadd9471b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0l06-1941100000-fcd7538bd1c6832bdc88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-8ca1f33eab9b23422236	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0012900000-cb1c9f568e920951a765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-0947100000-360138d0a41dff717c3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-f2ddab78722711be1359	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-1b5dde7668adb4ec2edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0005900000-a133885d4170bd29ac0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-94421d58d3fd72aed83c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-1e56d2ea482b8000d3dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0244900000-68720a8ba8ae7c6822c6	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

HMDB0040789

FooDB ID

FDB020605

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054639

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8607691

ChEBI ID

Not Available

PubChem Compound ID

10432264

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.

Bikoeniquinone A (CHEM033931)

Structure for CHEM033931: Bikoeniquinone A