General Information

MaintermALUMINUM MONOSTEARATE
CAS Reg.No.(or other ID)7047-84-9
Regnum 175.300
176.170
178.3297
181.29

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID16682987
IUPAC Nameoctadecanoyloxyaluminum;dihydrate
InChIInChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+1;;/p-1
InChI KeyOIPZNTLJVJGRCI-UHFFFAOYSA-M
Canonical SMILESCCCCCCCCCCCCCCCCCC(=O)O[Al].O.O
Molecular FormulaC18H39AlO4
Wikipediaaluminium monostearate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight346.488
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Complexity225.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 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 Area28.3
Monoisotopic Mass346.266
Exact Mass346.266
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count3

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8942
Human Intestinal AbsorptionHIA+0.9119
Caco-2 PermeabilityCaco2+0.5542
P-glycoprotein SubstrateNon-substrate0.5884
P-glycoprotein InhibitorNon-inhibitor0.9467
Non-inhibitor0.9466
Renal Organic Cation TransporterNon-inhibitor0.9322
Distribution
Subcellular localizationMitochondria0.5805
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8322
CYP450 2D6 SubstrateNon-substrate0.8765
CYP450 3A4 SubstrateNon-substrate0.6769
CYP450 1A2 InhibitorNon-inhibitor0.6704
CYP450 2C9 InhibitorNon-inhibitor0.8757
CYP450 2D6 InhibitorNon-inhibitor0.9272
CYP450 2C19 InhibitorNon-inhibitor0.9072
CYP450 3A4 InhibitorNon-inhibitor0.9189
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9458
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9248
Non-inhibitor0.8601
AMES ToxicityNon AMES toxic0.9301
CarcinogensNon-carcinogens0.5649
Fish ToxicityHigh FHMT0.9332
Tetrahymena Pyriformis ToxicityHigh TPT0.9500
Honey Bee ToxicityHigh HBT0.6551
BiodegradationReady biodegradable0.8513
Acute Oral ToxicityIII0.6307
Carcinogenicity (Three-class)Non-required0.7226

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.3838LogS
Caco-2 Permeability0.3720LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6638LD50, mol/kg
Fish Toxicity1.3705pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4369pIGC50, ug/L

From admetSAR


Toxicity Profile

Route of ExposureOral ; inhalation
Mechanism of ToxicityThe 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.
MetabolismAluminum 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 ValuesNone
Lethal DoseNone
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 LevelIntermediate Oral: 1.0 mg/kg/day Chronic Oral: 1.0 mg/kg/day
Health EffectsAluminum 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)
TreatmentNone
Reference
  1. 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 ]
  2. 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 ]
  3. Willhite CC, Karyakina NA, Yokel RA, Yenugadhati N, Wisniewski TM, Arnold IM, Momoli F, Krewski D: Systematic review of potential health risks posed by pharmaceutical, occupational and consumer exposures to metallic and nanoscale aluminum, aluminum oxides, aluminum hydroxide and its soluble salts. Crit Rev Toxicol. 2014 Oct;44 Suppl 4:1-80. doi: 10.3109/10408444.2014.934439.[25233067 ]

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
  1. 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
  1. 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 ]
General Function:
Troponin t binding
Specific Function:
Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components: Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site for tropomyosin and Tn-C. The binding of calcium to Tn-C abolishes the inhibitory action of Tn on actin filaments.
Gene Name:
TNNC1
Uniprot ID:
P63316
Molecular Weight:
18402.36 Da
General Function:
Voltage-gated anion channel activity
Specific Function:
Forms a channel through the mitochondrial outer membrane and also the plasma membrane. The channel at the outer mitochondrial membrane allows diffusion of small hydrophilic molecules; in the plasma membrane it is involved in cell volume regulation and apoptosis. It adopts an open conformation at low or zero membrane potential and a closed conformation at potentials above 30-40 mV. The open state has a weak anion selectivity whereas the closed state is cation-selective (PubMed:11845315, PubMed:18755977, PubMed:20230784, PubMed:8420959). May participate in the formation of the permeability transition pore complex (PTPC) responsible for the release of mitochondrial products that triggers apoptosis (PubMed:15033708, PubMed:25296756).
Gene Name:
VDAC1
Uniprot ID:
P21796
Molecular Weight:
30772.39 Da
General Function:
Voltage-gated anion channel activity
Specific Function:
Forms a channel through the mitochondrial outer membrane that allows diffusion of small hydrophilic molecules. The channel adopts an open conformation at low or zero membrane potential and a closed conformation at potentials above 30-40 mV. The open state has a weak anion selectivity whereas the closed state is cation-selective.
Gene Name:
VDAC2
Uniprot ID:
P45880
Molecular Weight:
31566.265 Da
General Function:
Voltage-gated anion channel activity
Specific Function:
Forms a channel through the mitochondrial outer membrane that allows diffusion of small hydrophilic molecules.
Gene Name:
VDAC3
Uniprot ID:
Q9Y277
Molecular Weight:
30658.45 Da

From T3DB