MANGANESE
General Information
| Mainterm | MANGANESE |
| CAS Reg.No.(or other ID) | 7439-96-5 |
| Regnum |
172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23930 |
| IUPAC Name | manganese |
| InChI | InChI=1S/Mn |
| InChI Key | PWHULOQIROXLJO-UHFFFAOYSA-N |
| Canonical SMILES | [Mn] |
| Molecular Formula | Mn |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 54.938 |
| 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 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 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 | 54.938 |
| Exact Mass | 54.938 |
| 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
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 | 0.8810 |
| 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 | 0.8809 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9554 |
| 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 | 0.8315 |
| 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
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:
- Nad binding
- Gene Name:
- IDH3A
- Uniprot ID:
- P50213
- Molecular Weight:
- 39591.365 Da
References
- Soundar S, O'hagan M, Fomulu KS, Colman RF: Identification of Mn2+-binding aspartates from alpha, beta, and gamma subunits of human NAD-dependent isocitrate dehydrogenase. J Biol Chem. 2006 Jul 28;281(30):21073-81. Epub 2006 May 31. [16737955 ]
- General Function:
- Nad binding
- Gene Name:
- IDH3G
- Uniprot ID:
- P51553
- Molecular Weight:
- 42793.97 Da
References
- Soundar S, O'hagan M, Fomulu KS, Colman RF: Identification of Mn2+-binding aspartates from alpha, beta, and gamma subunits of human NAD-dependent isocitrate dehydrogenase. J Biol Chem. 2006 Jul 28;281(30):21073-81. Epub 2006 May 31. [16737955 ]
- General Function:
- Protein serine/threonine phosphatase activity
- Specific Function:
- May be an important signaling intermediate between TGFB receptors and MAP3K7/TAK1. May play an important role in mammalian embryogenesis.
- Gene Name:
- TAB1
- Uniprot ID:
- Q15750
- Molecular Weight:
- 54643.655 Da
References
- Conner SH, Kular G, Peggie M, Shepherd S, Schuttelkopf AW, Cohen P, Van Aalten DM: TAK1-binding protein 1 is a pseudophosphatase. Biochem J. 2006 Nov 1;399(3):427-34. [16879102 ]
- General Function:
- Manganese ion binding
- Gene Name:
- ARG1
- Uniprot ID:
- P05089
- Molecular Weight:
- 34734.655 Da
References
- Zakharian TY, Di Costanzo L, Christianson DW: Synthesis of (2S)-2-amino-7,8-epoxyoctanoic acid and structure of its metal-bridging complex with human arginase I. Org Biomol Chem. 2008 Sep 21;6(18):3240-3. doi: 10.1039/b811797g. Epub 2008 Aug 6. [18802628 ]
- 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
References
- Golub MS, Han B, Keen CL: Aluminum alters iron and manganese uptake and regulation of surface transferrin receptors in primary rat oligodendrocyte cultures. Brain Res. 1996 May 6;719(1-2):72-7. [8782865 ]
From T3DB