GLYCERIN
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
Mainterm | GLYCERIN |
Doc Type | ASP |
CAS Reg.No.(or other ID) | 56-81-5 |
Regnum |
177.2800 175.300 175.320 176.210 177.1390 177.2420 182.90 169.175 172.811 178.3500 182.1320 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 753 |
IUPAC Name | propane-1,2,3-triol |
InChI | InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 |
InChI Key | PEDCQBHIVMGVHV-UHFFFAOYSA-N |
Canonical SMILES | C(C(CO)O)O |
Molecular Formula | C3H8O3 |
Wikipedia | glycerol |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 92.094 |
Hydrogen Bond Donor Count | 3 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 2 |
Complexity | 25.2 |
CACTVS Substructure Key Fingerprint | A A A D c c B A M 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 A A G g A A C A A A C B S g g A I A A A A A A g 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 B E A A A A A A A Q A A B A A 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 = = |
Topological Polar Surface Area | 60.7 |
Monoisotopic Mass | 92.047 |
Exact Mass | 92.047 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 6 |
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- | 0.6136 |
Human Intestinal Absorption | HIA+ | 0.9239 |
Caco-2 Permeability | Caco2- | 0.8334 |
P-glycoprotein Substrate | Non-substrate | 0.7076 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9186 |
Non-inhibitor | 0.9572 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9307 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6002 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8881 |
CYP450 2D6 Substrate | Non-substrate | 0.8821 |
CYP450 3A4 Substrate | Non-substrate | 0.7971 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7599 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9482 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9554 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8847 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9605 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9576 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9670 |
Non-inhibitor | 0.9280 | |
AMES Toxicity | Non AMES toxic | 0.8278 |
Carcinogens | Non-carcinogens | 0.6884 |
Fish Toxicity | Low FHMT | 0.9489 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9933 |
Honey Bee Toxicity | High HBT | 0.6791 |
Biodegradation | Ready biodegradable | 0.8497 |
Acute Oral Toxicity | IV | 0.6414 |
Carcinogenicity (Three-class) | Non-required | 0.6761 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | 1.0572 | LogS |
Caco-2 Permeability | -0.0966 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 0.8954 | LD50, mol/kg |
Fish Toxicity | 3.2632 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -2.0120 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | None |
---|---|
Mechanism of Toxicity | None |
Metabolism | None |
Toxicity Values | None |
Lethal Dose | None |
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
Minimum Risk Level | None |
Health Effects | Chronically high levels of glycerol are associated with Glycerol Kinase Deficiency. |
Treatment | None |
Reference |
|
From T3DB
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Carbohydrates and carbohydrate conjugates |
Intermediate Tree Nodes | Not available |
Direct Parent | Sugar alcohols |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Sugar alcohol - Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. |
From ClassyFire
Targets
- General Function:
- Receptor signaling protein activity
- Specific Function:
- GTP-binding protein that functions as an allosteric activator of the cholera toxin catalytic subunit, an ADP-ribosyltransferase. Involved in protein trafficking among different compartments. Modulates vesicle budding and uncoating within the Golgi complex. Deactivation induces the redistribution of the entire Golgi complex to the endoplasmic reticulum, suggesting a crucial role in protein trafficking. In its GTP-bound form, its triggers the association with coat proteins with the Golgi membrane. The hydrolysis of ARF1-bound GTP, which is mediated by ARFGAPs proteins, is required for dissociation of coat proteins from Golgi membranes and vesicles. The GTP-bound form interacts with PICK1 to limit PICK1-mediated inhibition of Arp2/3 complex activity; the function is linked to AMPA receptor (AMPAR) trafficking, regulation of synaptic plasicity of excitatory synapses and spine shrinkage during long-term depression (LTD).
- Gene Name:
- ARF1
- Uniprot ID:
- P84077
- Molecular Weight:
- 20696.62 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- Protein homodimerization activity
- Specific Function:
- Removes terminal alpha-N-acetylgalactosamine residues from glycolipids and glycopeptides. Required for the breakdown of glycolipids.
- Gene Name:
- NAGA
- Uniprot ID:
- P17050
- Molecular Weight:
- 46564.15 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- Sulfate adenylyltransferase (atp) activity
- Specific Function:
- Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
- Gene Name:
- PAPSS1
- Uniprot ID:
- O43252
- Molecular Weight:
- 70832.725 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- Phosphatidylinositol binding
- Specific Function:
- Intracellular channel that mediates calcium release from the endoplasmic reticulum following stimulation by inositol 1,4,5-trisphosphate. Involved in the regulation of epithelial secretion of electrolytes and fluid through the interaction with AHCYL1 (By similarity). Plays a role in ER stress-induced apoptosis. Cytoplasmic calcium released from the ER triggers apoptosis by the activation of CaM kinase II, eventually leading to the activation of downstream apoptosis pathways (By similarity).
- Gene Name:
- ITPR1
- Uniprot ID:
- Q14643
- Molecular Weight:
- 313926.375 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- Inositol-3-phosphate synthase activity
- Specific Function:
- Key enzyme in myo-inositol biosynthesis pathway that catalyzes the conversion of glucose 6-phosphate to 1-myo-inositol 1-phosphate in a NAD-dependent manner. Rate-limiting enzyme in the synthesis of all inositol-containing compounds.
- Gene Name:
- ISYNA1
- Uniprot ID:
- Q9NPH2
- Molecular Weight:
- 61067.285 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- Protein homodimerization activity
- Specific Function:
- Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the conjugation of glutathione with a wide range of aryl halides and organic isothiocyanates. Also exhibits low glutathione-peroxidase activity towards cumene hydroperoxide.
- Gene Name:
- HPGDS
- Uniprot ID:
- O60760
- Molecular Weight:
- 23343.65 Da
References
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [17016423 ]
- General Function:
- Type iii transforming growth factor beta receptor binding
- Specific Function:
- Transmembrane serine/threonine kinase forming with the TGF-beta type I serine/threonine kinase receptor, TGFBR1, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Transduces the TGFB1, TGFB2 and TGFB3 signal from the cell surface to the cytoplasm and is thus regulating a plethora of physiological and pathological processes including cell cycle arrest in epithelial and hematopoietic cells, control of mesenchymal cell proliferation and differentiation, wound healing, extracellular matrix production, immunosuppression and carcinogenesis. The formation of the receptor complex composed of 2 TGFBR1 and 2 TGFBR2 molecules symmetrically bound to the cytokine dimer results in the phosphorylation and the activation of TGFRB1 by the constitutively active TGFBR2. Activated TGFBR1 phosphorylates SMAD2 which dissociates from the receptor and interacts with SMAD4. The SMAD2-SMAD4 complex is subsequently translocated to the nucleus where it modulates the transcription of the TGF-beta-regulated genes. This constitutes the canonical SMAD-dependent TGF-beta signaling cascade. Also involved in non-canonical, SMAD-independent TGF-beta signaling pathways.
- Gene Name:
- TGFBR2
- Uniprot ID:
- P37173
- Molecular Weight:
- 64567.1 Da
References
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [17016423 ]
- General Function:
- Trna methyltransferase activity
- Specific Function:
- Specifically methylates cytosine 38 in the anticodon loop of tRNA(Asp).
- Gene Name:
- TRDMT1
- Uniprot ID:
- O14717
- Molecular Weight:
- 44596.17 Da
- General Function:
- Small molecule binding
- Specific Function:
- This protein is, quantitatively, the main protein synthesized and secreted in the endometrium from mid-luteal phase of the menstrual cycle and during the first semester of pregnancy.
- Gene Name:
- PAEP
- Uniprot ID:
- P09466
- Molecular Weight:
- 20624.015 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- Phospholipase a2 activity
- Specific Function:
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
- Gene Name:
- PLA2G2E
- Uniprot ID:
- Q9NZK7
- Molecular Weight:
- 15988.525 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]
- General Function:
- S-nitrosoglutathione binding
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
- Gene Name:
- GSTP1
- Uniprot ID:
- P09211
- Molecular Weight:
- 23355.625 Da
References
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [17016423 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-linoleic acid and eicosapentanoic acid. Once activated by a ligand, the receptor binds to promoter elements of target genes. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the acyl-CoA oxidase gene. Decreases expression of NPC1L1 once activated by a ligand.
- Gene Name:
- PPARD
- Uniprot ID:
- Q03181
- Molecular Weight:
- 49902.99 Da
- General Function:
- Cellulose binding
- Specific Function:
- The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases that cut the dissaccharide cellobiose from the non-reducing end of the cellulose polymer chain; (3) Beta-1,4-glucosidases which hydrolyze the cellobiose and other short cello-oligosaccharides to glucose.
- Gene Name:
- celCCG
- Uniprot ID:
- P37700
- Molecular Weight:
- 79775.34 Da
- General Function:
- Sequence-specific dna binding
- Specific Function:
- Member of the two-component regulatory system DctB/DctD involved in the transport of C4-dicarboxylates. When activated by DctB acts in conjunction with sigma-54 to activate the transcription of dctA.
- Gene Name:
- dctD
- Uniprot ID:
- P13632
- Molecular Weight:
- 50060.805 Da
- General Function:
- Iron ion binding
- Specific Function:
- Diheme, high potential cytochrome c believed to be an intermediate electron donor to terminal oxidation systems.
- Gene Name:
- cc4
- Uniprot ID:
- Q52369
- Molecular Weight:
- 21741.505 Da
- General Function:
- Ferroxidase activity
- Specific Function:
- Iron-storage protein, whose ferroxidase center binds Fe(2+) ions, oxidizes them by dioxygen to Fe(3+), and participates in the subsequent Fe(3+) oxide mineral core formation within the central cavity of the protein complex.
- Gene Name:
- bfr
- Uniprot ID:
- Q93PP9
- Molecular Weight:
- 19881.14 Da
- General Function:
- Atp binding
- Gene Name:
- argG
- Uniprot ID:
- P0A6E4
- Molecular Weight:
- 49898.01 Da
- General Function:
- Phosphopyruvate hydratase activity
- Specific Function:
- Catalyzes the reversible conversion of 2-phosphoglycerate into phosphoenolpyruvate. It is essential for the degradation of carbohydrates via glycolysis.
- Gene Name:
- eno
- Uniprot ID:
- Q8GR70
- Molecular Weight:
- 46410.935 Da
- General Function:
- Drug transmembrane transporter activity
- Specific Function:
- The periplasmic linker component of the MexAB-OprM efflux system that confers multidrug resistance. Also functions as the major efflux pump for n-hexane and p-xylene efflux. Over-expression of the pump increases antibiotic and solvent efflux capacities. Required for assembly of the MexA/MexB/OprM complex. Implicated in the secretion of the siderophore pyoverdine.The ability to export antibiotics and solvents is dramatically decreased in the presence of the proton conductor carbonyl cyanide m-chlorophenylhydrazone (CCCP), showing that an energized inner membrane is required for efflux. It is thought that the MexB subunit is a proton antiporter.
- Gene Name:
- mexA
- Uniprot ID:
- P52477
- Molecular Weight:
- 40969.34 Da
- General Function:
- Zinc ion binding
- Specific Function:
- Catalyzes the sequential NAD-dependent oxidations of L-histidinol to L-histidinaldehyde and then to L-histidine.
- Gene Name:
- hisD
- Uniprot ID:
- P06988
- Molecular Weight:
- 46109.815 Da
- General Function:
- Mismatched dna binding
- Specific Function:
- This protein is involved in the repair of mismatches in DNA. It is required for dam-dependent methyl-directed DNA mismatch repair. May act as a "molecular matchmaker", a protein that promotes the formation of a stable complex between two or more DNA-binding proteins in an ATP-dependent manner without itself being part of the final effector complex. The ATPase activity of MutL is stimulated by DNA.
- Gene Name:
- mutL
- Uniprot ID:
- P23367
- Molecular Weight:
- 67923.04 Da
- General Function:
- Water channel activity
- Specific Function:
- Transporter of glycerol across the cytoplasmic membrane, with limited permeability to water and small uncharged compounds such as polyols.
- Gene Name:
- glpF
- Uniprot ID:
- P0AER0
- Molecular Weight:
- 29779.71 Da
- General Function:
- Ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
- Specific Function:
- Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides. R2 contains the tyrosyl radical required for catalysis.
- Gene Name:
- nrdB
- Uniprot ID:
- P69924
- Molecular Weight:
- 43516.885 Da
- General Function:
- Metal ion binding
- Specific Function:
- Adenine glycosylase active on G-A mispairs. MutY also corrects error-prone DNA synthesis past GO lesions which are due to the oxidatively damaged form of guanine: 7,8-dihydro-8-oxoguanine (8-oxo-dGTP).
- Gene Name:
- mutY
- Uniprot ID:
- P17802
- Molecular Weight:
- 39148.835 Da
From T3DB