MALEIC ACID
General Information
Mainterm | MALEIC ACID |
CAS Reg.No.(or other ID) | 110-16-7 |
Regnum |
175.105 175.300 175.320 176.170 177.1200 177.1390 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 444266 |
IUPAC Name | (Z)-but-2-enedioic acid |
InChI | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- |
InChI Key | VZCYOOQTPOCHFL-UPHRSURJSA-N |
Canonical SMILES | C(=CC(=O)O)C(=O)O |
Molecular Formula | C4H4O4 |
Wikipedia | maleic acid |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 116.072 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 2 |
Complexity | 119.0 |
CACTVS Substructure Key Fingerprint | A A A D c Y B g O A A A A A A A A A A A A A A A A A A A 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 A C A g A A A C A A A A g C I A C D S C A A A A A A A A A A I C A A A A E A A B A A A A A A A E A A A A A A A E Y A A A A A A A A A A A A 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 | 74.6 |
Monoisotopic Mass | 116.011 |
Exact Mass | 116.011 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 8 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 1 |
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+ | 0.9017 |
Human Intestinal Absorption | HIA+ | 0.8740 |
Caco-2 Permeability | Caco2- | 0.6728 |
P-glycoprotein Substrate | Non-substrate | 0.8006 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9850 |
Non-inhibitor | 0.9808 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9583 |
Distribution | ||
Subcellular localization | Mitochondria | 0.7863 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8262 |
CYP450 2D6 Substrate | Non-substrate | 0.9397 |
CYP450 3A4 Substrate | Non-substrate | 0.8039 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.9659 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9490 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9606 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9773 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9554 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9899 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9836 |
Non-inhibitor | 0.9891 | |
AMES Toxicity | Non AMES toxic | 0.9132 |
Carcinogens | Non-carcinogens | 0.5130 |
Fish Toxicity | High FHMT | 0.8398 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9808 |
Honey Bee Toxicity | High HBT | 0.7308 |
Biodegradation | Ready biodegradable | 0.7561 |
Acute Oral Toxicity | III | 0.7762 |
Carcinogenicity (Three-class) | Non-required | 0.7191 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.3321 | LogS |
Caco-2 Permeability | 0.4098 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.6871 | LD50, mol/kg |
Fish Toxicity | 0.9694 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.6339 | 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 | None |
Treatment | None |
Reference |
|
From T3DB
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic acids and derivatives |
Class | Carboxylic acids and derivatives |
Subclass | Dicarboxylic acids and derivatives |
Intermediate Tree Nodes | Not available |
Direct Parent | Dicarboxylic acids and derivatives |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire
Targets
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Biosynthesis of L-glutamate from L-aspartate or L-cysteine. Important regulator of levels of glutamate, the major excitatory neurotransmitter of the vertebrate central nervous system. Acts as a scavenger of glutamate in brain neuroprotection. The aspartate aminotransferase activity is involved in hepatic glucose synthesis during development and in adipocyte glyceroneogenesis. Using L-cysteine as substrate, regulates levels of mercaptopyruvate, an important source of hydrogen sulfide. Mercaptopyruvate is converted into H(2)S via the action of 3-mercaptopyruvate sulfurtransferase (3MST). Hydrogen sulfide is an important synaptic modulator and neuroprotectant in the brain.
- Gene Name:
- GOT1
- Uniprot ID:
- P17174
- Molecular Weight:
- 46247.14 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:
- Zinc ion binding
- Specific Function:
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3.
- Gene Name:
- AR
- Uniprot ID:
- P10275
- Molecular Weight:
- 98987.9 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Pyridoxal phosphate binding
- Gene Name:
- aspC
- Uniprot ID:
- P00509
- Molecular Weight:
- 43572.965 Da
- General Function:
- Trypanothione-disulfide reductase activity
- Specific Function:
- Trypanothione is the parasite analog of glutathione; this enzyme is the equivalent of glutathione reductase.
- Gene Name:
- TPR
- Uniprot ID:
- P28593
- Molecular Weight:
- 53867.475 Da
- General Function:
- Pyridoxal phosphate binding
- Gene Name:
- aspC
- Uniprot ID:
- Q56232
- Molecular Weight:
- 42050.62 Da
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Shows activities toward both dicarboxylic and aromatic substrates.
- Gene Name:
- tyrB
- Uniprot ID:
- P95468
- Molecular Weight:
- 42731.635 Da
From T3DB