TAURINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TAURINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 107-35-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1123 |
| IUPAC Name | 2-aminoethanesulfonic acid |
| InChI | InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) |
| InChI Key | XOAAWQZATWQOTB-UHFFFAOYSA-N |
| Canonical SMILES | C(CS(=O)(=O)O)N |
| Molecular Formula | C2H7NO3S |
| Wikipedia | taurine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 125.142 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C M A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A Q Q C A A A A A D F Q A S A A A B A A I I A A A A A A H B A A A A A A A A A A I A A A A A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 88.8 |
| Monoisotopic Mass | 125.015 |
| Exact Mass | 125.015 |
| XLogP3 | None |
| XLogP3-AA | -4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7419 |
| Human Intestinal Absorption | HIA+ | 0.6511 |
| Caco-2 Permeability | Caco2- | 0.6272 |
| P-glycoprotein Substrate | Non-substrate | 0.8245 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8780 |
| Non-inhibitor | 0.9704 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8833 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6024 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8835 |
| CYP450 2D6 Substrate | Non-substrate | 0.8043 |
| CYP450 3A4 Substrate | Non-substrate | 0.7015 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9165 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9215 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9763 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9712 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5873 |
| Non-inhibitor | 0.8162 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6212 |
| Fish Toxicity | Low FHMT | 0.9751 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8925 |
| Honey Bee Toxicity | High HBT | 0.5659 |
| Biodegradation | Ready biodegradable | 0.7666 |
| Acute Oral Toxicity | III | 0.7796 |
| Carcinogenicity (Three-class) | Non-required | 0.6952 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8535 | LogS |
| Caco-2 Permeability | -0.1274 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4296 | LD50, mol/kg |
| Fish Toxicity | 2.2399 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2278 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfonic acids and derivatives |
| Subclass | Organosulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organosulfonic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
From ClassyFire
Targets
- General Function:
- Taurine dioxygenase activity
- Specific Function:
- Catalyzes the conversion of taurine and alpha ketoglutarate to sulfite, aminoacetaldehyde and succinate. Required for the utilization of taurine (2-aminoethanesulfonic acid) as an alternative sulfur source. Pentane-sulfonic acid, 3-(N-morpholino)propanesulfonic acid and 1,3-dioxo-2-isoindolineethanesulfonic acid are also substrates for this enzyme.
- Gene Name:
- tauD
- Uniprot ID:
- P37610
- Molecular Weight:
- 32409.26 Da
- General Function:
- Choloylglycine hydrolase activity
- Specific Function:
- The enzyme catalyzes the degradation of conjugated bile acids in the mammalian gut.
- Gene Name:
- cbh
- Uniprot ID:
- P54965
- Molecular Weight:
- 37185.0 Da
- General Function:
- Transmitter-gated ion channel activity
- Specific Function:
- The glycine receptor is a neurotransmitter-gated ion channel. Binding of glycine to its receptor increases the chloride conductance and thus produces hyperpolarization (inhibition of neuronal firing).
- Gene Name:
- GLRA1
- Uniprot ID:
- P23415
- Molecular Weight:
- 52623.35 Da
- General Function:
- Zinc ion binding
- Specific Function:
- NMDA receptor subtype of glutamate-gated ion channels with high calcium permeability and voltage-dependent sensitivity to magnesium. Mediated by glycine. In concert with DAPK1 at extrasynaptic sites, acts as a central mediator for stroke damage. Its phosphorylation at Ser-1303 by DAPK1 enhances synaptic NMDA receptor channel activity inducing injurious Ca2+ influx through them, resulting in an irreversible neuronal death (By similarity).
- Gene Name:
- GRIN2B
- Uniprot ID:
- Q13224
- Molecular Weight:
- 166365.885 Da
- General Function:
- Transmitter-gated ion channel activity
- Specific Function:
- The glycine receptor is a neurotransmitter-gated ion channel. Binding of glycine to its receptor increases the chloride conductance and thus produces hyperpolarization (inhibition of neuronal firing).
- Gene Name:
- GLRA2
- Uniprot ID:
- P23416
- Molecular Weight:
- 52001.585 Da
- General Function:
- Transmitter-gated ion channel activity
- Specific Function:
- The glycine receptor is a neurotransmitter-gated ion channel. Binding of glycine to its receptor increases the chloride conductance and thus produces hyperpolarization (inhibition of neuronal firing).
- Gene Name:
- GLRA3
- Uniprot ID:
- O75311
- Molecular Weight:
- 53799.775 Da
- General Function:
- G-protein coupled gaba receptor activity
- Specific Function:
- Component of a heterodimeric G-protein coupled receptor for GABA, formed by GABBR1 and GABBR2. Within the heterodimeric GABA receptor, only GABBR1 seems to bind agonists, while GABBR2 mediates coupling to G proteins. Ligand binding causes a conformation change that triggers signaling via guanine nucleotide-binding proteins (G proteins) and modulates the activity of down-stream effectors, such as adenylate cyclase. Signaling inhibits adenylate cyclase, stimulates phospholipase A2, activates potassium channels, inactivates voltage-dependent calcium-channels and modulates inositol phospholipid hydrolysis. Calcium is required for high affinity binding to GABA. Plays a critical role in the fine-tuning of inhibitory synaptic transmission. Pre-synaptic GABA receptor inhibits neurotransmitter release by down-regulating high-voltage activated calcium channels, whereas postsynaptic GABA receptor decreases neuronal excitability by activating a prominent inwardly rectifying potassium (Kir) conductance that underlies the late inhibitory postsynaptic potentials. Not only implicated in synaptic inhibition but also in hippocampal long-term potentiation, slow wave sleep, muscle relaxation and antinociception. Activated by (-)-baclofen, cgp27492 and blocked by phaclofen.Isoform 1E may regulate the formation of functional GABBR1/GABBR2 heterodimers by competing for GABBR2 binding. This could explain the observation that certain small molecule ligands exhibit differential affinity for central versus peripheral sites.
- Gene Name:
- GABBR1
- Uniprot ID:
- Q9UBS5
- Molecular Weight:
- 108319.4 Da
From T3DB