IRON, ELEMENTAL
General Information
| Mainterm | IRON, ELEMENTAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7439-89-6 |
| Regnum |
582.80 111.50 184.1375 582.5375 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23925 |
| IUPAC Name | iron |
| InChI | InChI=1S/Fe |
| InChI Key | XEEYBQQBJWHFJM-UHFFFAOYSA-N |
| Canonical SMILES | [Fe] |
| Molecular Formula | Fe |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 55.845 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A 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 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 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 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 | 0.0 |
| Monoisotopic Mass | 55.935 |
| Exact Mass | 55.935 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 1 |
| 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+ | 0.9733 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.7354 |
| P-glycoprotein Substrate | Non-substrate | 0.8850 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9787 |
| Non-inhibitor | 0.9858 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9108 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8466 |
| CYP450 2D6 Substrate | Non-substrate | 0.8259 |
| CYP450 3A4 Substrate | Non-substrate | 0.8158 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8807 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9553 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9880 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8820 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9746 | |
| AMES Toxicity | Non AMES toxic | 0.9633 |
| Carcinogens | Carcinogens | 0.6640 |
| Fish Toxicity | Low FHMT | 0.6181 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6631 |
| Honey Bee Toxicity | High HBT | 0.8314 |
| Biodegradation | Ready biodegradable | 0.7326 |
| Acute Oral Toxicity | III | 0.5846 |
| Carcinogenicity (Three-class) | Warning | 0.4769 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0958 | LogS |
| Caco-2 Permeability | 1.6017 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0135 | LD50, mol/kg |
| Fish Toxicity | 1.5413 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7156 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | The efficiency of absorption depends on the salt form, the amount administered, the dosing regimen and the size of iron stores. Subjects with normal iron stores absorb 10% to 35% of an iron dose. Those who are iron deficient may absorb up to 95% of an iron dose. |
|---|---|
| Mechanism of Toxicity | Iron is necessary for the production of hemoglobin. Iron-deficiency can lead to decreased production of hemoglobin and a microcytic, hypochromic anemia. |
| Metabolism | None |
| Toxicity Values | In a young child, 75 milligrams per kilogram is considered extremely dangerous. A dose of 30 milligrams per kilogram can lead to symptoms of toxicity. A peak serum iron concentration of five micrograms or more per ml is associated with moderate to severe poisoning in many. |
| Lethal Dose | Estimates of a lethal dosage range from 180 milligrams per kilogram and upwards. |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| Health Effects | None |
| Treatment | None |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous metal compounds |
| Class | Homogeneous transition metal compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous transition metal compounds |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Homogeneous transition metal |
| Description | This compound belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. |
From ClassyFire
Targets
- General Function:
- Virus receptor activity
- Specific Function:
- Cellular uptake of iron occurs via receptor-mediated endocytosis of ligand-occupied transferrin receptor into specialized endosomes. Endosomal acidification leads to iron release. The apotransferrin-receptor complex is then recycled to the cell surface with a return to neutral pH and the concomitant loss of affinity of apotransferrin for its receptor. Transferrin receptor is necessary for development of erythrocytes and the nervous system (By similarity). A second ligand, the heditary hemochromatosis protein HFE, competes for binding with transferrin for an overlapping C-terminal binding site.(Microbial infection) Acts as a receptor for new-world arenaviruses: Guanarito, Junin and Machupo virus.
- Gene Name:
- TFRC
- Uniprot ID:
- P02786
- Molecular Weight:
- 84870.665 Da
- General Function:
- Peptidyl-proline dioxygenase activity
- Specific Function:
- Cellular oxygen sensor that catalyzes, under normoxic conditions, the post-translational formation of 4-hydroxyproline in hypoxia-inducible factor (HIF) alpha proteins. Hydroxylates a specific proline found in each of the oxygen-dependent degradation (ODD) domains (N-terminal, NODD, and C-terminal, CODD) of HIF1A. Also hydroxylates HIF2A. Has a preference for the CODD site for both HIF1A and HIF1B. Hydroxylated HIFs are then targeted for proteasomal degradation via the von Hippel-Lindau ubiquitination complex. Under hypoxic conditions, the hydroxylation reaction is attenuated allowing HIFs to escape degradation resulting in their translocation to the nucleus, heterodimerization with HIF1B, and increased expression of hypoxy-inducible genes. EGLN1 is the most important isozyme under normoxia and, through regulating the stability of HIF1, involved in various hypoxia-influenced processes such as angiogenesis in retinal and cardiac functionality. Target proteins are preferentially recognized via a LXXLAP motif.
- Gene Name:
- EGLN1
- Uniprot ID:
- Q9GZT9
- Molecular Weight:
- 46020.585 Da
- General Function:
- Transcription factor binding
- Specific Function:
- Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes. Also involved in the deacetylation of cohesin complex protein SMC3 regulating release of cohesin complexes from chromatin. May play a role in smooth muscle cell contractility.
- Gene Name:
- HDAC8
- Uniprot ID:
- Q9BY41
- Molecular Weight:
- 41757.29 Da
- General Function:
- Acts as a chaperone to prevent the harmful aggregation of alpha-hemoglobin during normal erythroid cell development. Specifically protects free alpha-hemoglobin from precipitation. It is predicted to modulate pathological states of alpha-hemoglobin excess such as beta-thalassemia.
- Specific Function:
- Hemoglobin binding
- Gene Name:
- AHSP
- Uniprot ID:
- Q9NZD4
- Molecular Weight:
- 11840.325 Da
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name:
- HBA1
- Uniprot ID:
- P69905
- Molecular Weight:
- 15257.405 Da
- General Function:
- Promotes the biosynthesis of heme and assembly and repair of iron-sulfur clusters by delivering Fe(2+) to proteins involved in these pathways. May play a role in the protection against iron-catalyzed oxidative stress through its ability to catalyze the oxidation of Fe(2+) to Fe(3+); the oligomeric form but not the monomeric form has in vitro ferroxidase activity. May be able to store large amounts of iron in the form of a ferrihydrite mineral by oligomerization; however, the physiological relevance is unsure as reports are conflicting and the function has only been shown using heterologous overexpression systems. Modulates the RNA-binding activity of ACO1.
- Specific Function:
- 2 iron, 2 sulfur cluster binding
- Gene Name:
- FXN
- Uniprot ID:
- Q16595
- Molecular Weight:
- 23134.895 Da
- General Function:
- Iron ion binding
- Specific Function:
- Stores iron in a soluble, non-toxic, readily available form. Important for iron homeostasis. Has ferroxidase activity. Iron is taken up in the ferrous form and deposited as ferric hydroxides after oxidation. Also plays a role in delivery of iron to cells. Mediates iron uptake in capsule cells of the developing kidney (By similarity).
- Gene Name:
- FTH1
- Uniprot ID:
- P02794
- Molecular Weight:
- 21225.47 Da
- General Function:
- Structure-specific nuclease with 5'-flap endonuclease and 5'-3' exonuclease activities involved in DNA replication and repair. During DNA replication, cleaves the 5'-overhanging flap structure that is generated by displacement synthesis when DNA polymerase encounters the 5'-end of a downstream Okazaki fragment. It enters the flap from the 5'-end and then tracks to cleave the flap base, leaving a nick for ligation. Also involved in the long patch base excision repair (LP-BER) pathway, by cleaving within the apurinic/apyrimidinic (AP) site-terminated flap. Acts as a genome stabilization factor that prevents flaps from equilibrating into structurs that lead to duplications and deletions. Also possesses 5'-3' exonuclease activity on nicked or gapped double-stranded DNA, and exhibits RNase H activity. Also involved in replication and repair of rDNA and in repairing mitochondrial DNA.
- Specific Function:
- 5'-3' exonuclease activity
- Gene Name:
- FEN1
- Uniprot ID:
- P39748
- Molecular Weight:
- 42592.635 Da
- Gene Name:
- NEIL1
- Uniprot ID:
- Q96FI4
- Molecular Weight:
- 43683.625 Da
- General Function:
- Zinc ion binding
- Specific Function:
- Involved in base excision repair of DNA damaged by oxidation or by mutagenic agents. Has DNA glycosylase activity towards 5-hydroxyuracil and other oxidized derivatives of cytosine with a preference for mismatched double-stranded DNA (DNA bubbles). Has low or no DNA glycosylase activity towards thymine glycol, 2-hydroxyadenine, hypoxanthine and 8-oxoguanine. Has AP (apurinic/apyrimidinic) lyase activity and introduces nicks in the DNA strand. Cleaves the DNA backbone by beta-delta elimination to generate a single-strand break at the site of the removed base with both 3'- and 5'-phosphates.
- Gene Name:
- NEIL2
- Uniprot ID:
- Q969S2
- Molecular Weight:
- 36826.285 Da
- General Function:
- Microtubule binding
- Specific Function:
- Repair polymerase that plays a key role in base-excision repair. Has 5'-deoxyribose-5-phosphate lyase (dRP lyase) activity that removes the 5' sugar phosphate and also acts as a DNA polymerase that adds one nucleotide to the 3' end of the arising single-nucleotide gap. Conducts 'gap-filling' DNA synthesis in a stepwise distributive fashion rather than in a processive fashion as for other DNA polymerases.
- Gene Name:
- POLB
- Uniprot ID:
- P06746
- Molecular Weight:
- 38177.34 Da
- General Function:
- Ferroxidase activity
- Specific Function:
- Ceruloplasmin is a blue, copper-binding (6-7 atoms per molecule) glycoprotein. It has ferroxidase activity oxidizing Fe(2+) to Fe(3+) without releasing radical oxygen species. It is involved in iron transport across the cell membrane. Provides Cu(2+) ions for the ascorbate-mediated deaminase degradation of the heparan sulfate chains of GPC1. May also play a role in fetal lung development or pulmonary antioxidant defense (By similarity).
- Gene Name:
- CP
- Uniprot ID:
- P00450
- Molecular Weight:
- 122204.45 Da
- General Function:
- Transferrin receptor binding
- Specific Function:
- Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate. It is responsible for the transport of iron from sites of absorption and heme degradation to those of storage and utilization. Serum transferrin may also have a further role in stimulating cell proliferation.
- Gene Name:
- TF
- Uniprot ID:
- P02787
- Molecular Weight:
- 77063.195 Da
From T3DB