ContaminantDB: Cyclobrassinin sulfoxide

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:01:11 UTC

Update Date

2016-11-09 01:19:22 UTC

Accession Number

CHEM031926

Identification

Common Name

Cyclobrassinin sulfoxide

Class

Small Molecule

Description

Cyclobrassinin sulfoxide is found in brassicas. Cyclobrassinin sulfoxide is isolated from leaves of brown mustard Brassica juncea (Cruciferae).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cyclobrassinin sulphoxide	Generator
4,9-dihydro-2-(Methylsulfinyl)-1,3-thiazino[6,5-b]indole, 9ci	HMDB
2-Methanesulphinyl-4H,9H-[1,3]thiazino[6,5-b]indole	Generator

Chemical Formula

C₁₁H₁₀N₂OS₂

Average Molecular Mass

250.340 g/mol

Monoisotopic Mass

250.023 g/mol

CAS Registry Number

128722-96-3

IUPAC Name

2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole

Traditional Name

2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole

SMILES

CS(=O)C1=NCC2=C(NC3=CC=CC=C23)S1

InChI Identifier

InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3

InChI Key

YUXKTUVIOWXKPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aryl thioether
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfoxide
Sulfinyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
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	1.75 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1.74	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69 m³·mol⁻¹	ChemAxon
Polarizability	25.94 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	splash10-01p9-4930000000-11c4cd2a39faa51ea905	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	splash10-0udi-0190000000-db5938179d4b91019884	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2490000000-f9bbb4136e56172d6365	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-1920000000-1094659abfbb035faacd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2290000000-7ed3f2e72a4c79346145	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9200000000-29c52dea4c066eb6d153	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-4900000000-3b8fa252cbf51ad54ee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-dcd408d8704a3e2b8066	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2190000000-40f2c13f6666b88b8777	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2900000000-aa326735ef78a0b792f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-1043d01fd652b4399f71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-1043d01fd652b4399f71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1930000000-e4939e2098d39c6a1d2d	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

HMDB0038570

FooDB ID

FDB017960

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055331

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014607

ChEBI ID

Not Available

PubChem Compound ID

14585498

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.

Cyclobrassinin sulfoxide (CHEM031926)

Structure for CHEM031926: Cyclobrassinin sulfoxide