Tuberin (CED0004159)

Record Information

Version

1.0

Creation Date

2016-05-26 02:58:58 UTC

Update Date

2026-08-17 22:42:40 UTC

Accession Number

CHEM031873

Identification

Common Name

Tuberin

Class

Small Molecule

Description

Tuberin is an organic compound with the formula C10H11NO2 and an average molecular weight of 177.20 g/mol. Tuberin belongs to the anisoles, a subclass of phenol ethers within the organic compounds. It is categorized under the superclass of benzenoids. This substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded routes of exposure for this compound include inhalation and oral administration.

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

2501-37-3

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-32076c7140679dff52ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-cec4cc76eaaa5f29fcc6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f8a-3900000000-f5e30ebda13f36062546	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-3900000000-29c55a84cd426653bed0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9800000000-fb0985ec92ce8c02b4a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-9200000000-4fb3c495aefb3dc84424	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
217.0	Log mg/kg	[120:390]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	0.544945
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	9.9647
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	7.31783
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	9.10836
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	17.1268
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	20.63
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	75.6694
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	123.157
Click to view 3D structure	Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	Humans	Predicted (SEA)	4.98235
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	141.608
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	44.1405
Click to view 3D structure	Transcription factor p65	Q04206	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	18.3724
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	18.6838
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	186.137
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	87.4247
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	366.203
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	56.6742
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	108.678
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 3	P70385	Mus musculus	Predicted (SEA)	5.13805
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	289.91
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	313.966