ContaminantDB: Tuberin

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:58:58 UTC

Update Date

2016-11-09 01:19:21 UTC

Accession Number

CHEM031873

Identification

Common Name

Tuberin

Class

Small Molecule

Description

Isolated from violet potatoes. Tuberin is found in alcoholic beverages and potato.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tuberous sclerosis 2 protein	MeSH
Tuberin	MeSH
Tuberous sclerosis 2 protein, human	MeSH
Tuberous sclerosis 2 protein, mouse	MeSH
TSC2 Protein, rat	MeSH
TSC2 Protein, human	MeSH
Tuberin protein, human	MeSH
TSC2 Protein, mouse	MeSH
Tuberous sclerosis 2 protein, rat	MeSH
Tuberous sclerosis complex 2 protein	MeSH

Chemical Formula

C₁₀H₁₁NO₂

Average Molecular Mass

177.203 g/mol

Monoisotopic Mass

177.079 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-[(E)-2-(4-methoxyphenyl)ethenyl]carboximidic acid

Traditional Name

N-[(E)-2-(4-methoxyphenyl)ethenyl]carboximidic acid

SMILES

[H]\C(N=CO)=C(\[H])C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12)/b7-6+

InChI Key

SZCZSKMCTGEJKI-VOTSOKGWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.17 g/L	ALOGPS
logP	2.31	ALOGPS
logP	-0.73	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	11.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.32 m³·mol⁻¹	ChemAxon
Polarizability	19.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-32076c7140679dff52ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-cec4cc76eaaa5f29fcc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8a-3900000000-f5e30ebda13f36062546	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3900000000-29c55a84cd426653bed0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9800000000-fb0985ec92ce8c02b4a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9200000000-4fb3c495aefb3dc84424	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

Not Available

FooDB ID

FDB017898

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

TSC2

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5352006

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tuberin (CHEM031873)

Structure for CHEM031873: Tuberin