ALUMINUM DISTEARATE
General Information
| Mainterm | ALUMINUM DISTEARATE |
| CAS Reg.No.(or other ID) | 300-92-5 |
| Regnum |
175.300 176.170 178.3297 181.29 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16682938 |
| IUPAC Name | di(octadecanoyloxy)aluminum;hydrate |
| InChI | InChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2/q;;+2;/p-2 |
| InChI Key | ZFBYSSBIQZUBBE-UHFFFAOYSA-L |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)O[Al]OC(=O)CCCCCCCCCCCCCCCCC.O |
| Molecular Formula | C36H72AlO5 |
| Wikipedia | aluminum distearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 611.949 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 36 |
| Complexity | 497.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 O A 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 G g A A C I A A C A C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y K C 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 | 53.6 |
| Monoisotopic Mass | 611.52 |
| Exact Mass | 611.52 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9655 |
| Human Intestinal Absorption | HIA+ | 0.8448 |
| Caco-2 Permeability | Caco2+ | 0.5341 |
| P-glycoprotein Substrate | Non-substrate | 0.6477 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9017 |
| Non-inhibitor | 0.9471 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9426 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6361 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8279 |
| CYP450 2D6 Substrate | Non-substrate | 0.8761 |
| CYP450 3A4 Substrate | Non-substrate | 0.6523 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8095 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8617 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9208 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8888 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9308 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9711 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9015 |
| Non-inhibitor | 0.8951 | |
| AMES Toxicity | Non AMES toxic | 0.9103 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.9598 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9918 |
| Honey Bee Toxicity | High HBT | 0.6778 |
| Biodegradation | Ready biodegradable | 0.8200 |
| Acute Oral Toxicity | III | 0.6423 |
| Carcinogenicity (Three-class) | Non-required | 0.6974 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9523 | LogS |
| Caco-2 Permeability | 0.3300 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0904 | LD50, mol/kg |
| Fish Toxicity | 0.6744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6542 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral ; inhalation |
|---|---|
| Mechanism of Toxicity | The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer , but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer . Certain aluminum salts induce immune responses by activating inflammasomes. |
| Metabolism | Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed , but studies have not been able to establish a clear link . |
| Minimum Risk Level | Intermediate Oral: 1.0 mg/kg/day Chronic Oral: 1.0 mg/kg/day |
| Health Effects | Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740) |
| Treatment | None |
| Reference |
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From T3DB
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 Da
References
- Darbre PD: Metalloestrogens: an emerging class of inorganic xenoestrogens with potential to add to the oestrogenic burden of the human breast. J Appl Toxicol. 2006 May-Jun;26(3):191-7. [16489580 ]
- General Function:
- Transcription factor binding
- Specific Function:
- As the sensor component of the NLRP3 inflammasome, plays a crucial role in innate immunity and inflammation. In response to pathogens and other damage-associated signals, initiates the formation of the inflammasome polymeric complex, made of NLRP3, PYCARD and CASP1 (and possibly CASP4 and CASP5). Recruitement of proCASP1 to the inflammasome promotes its activation and CASP1-catalyzed IL1B and IL18 maturation and secretion in the extracellular milieu. Activation of NLRP3 inflammasome is also required for HMGB1 secretion (PubMed:22801494). The active cytokines and HMGB1 stimulate inflammatory responses. Inflammasomes can also induce pyroptosis, an inflammatory form of programmed cell death. Under resting conditions, NLRP3 is autoinhibited. NLRP3 activation stimuli include extracellular ATP, reactive oxygen species, K(+) efflux, crystals of monosodium urate or cholesterol, beta-amyloid fibers, environmental or industrial particles and nanoparticles, etc. However, it is unclear what constitutes the direct NLRP3 activator. Independently of inflammasome activation, regulates the differentiation of T helper 2 (Th2) cells and has a role in Th2 cell-dependent asthma and tumor growth (By similarity). During Th2 differentiation, required for optimal IRF4 binding to IL4 promoter and for IRF4-dependent IL4 transcription. Binds to the consensus DNA sequence 5'-GRRGGNRGAG-3'. May also participate in the transcription of IL5, IL13, GATA3, CCR3, CCR4 and MAF (By similarity).
- Gene Name:
- NLRP3
- Uniprot ID:
- Q96P20
- Molecular Weight:
- 118171.375 Da
References
- Aimanianda V, Haensler J, Lacroix-Desmazes S, Kaveri SV, Bayry J: Novel cellular and molecular mechanisms of induction of immune responses by aluminum adjuvants. Trends Pharmacol Sci. 2009 Jun;30(6):287-95. doi: 10.1016/j.tips.2009.03.005. Epub 2009 May 11. [19439372 ]
From T3DB