4-Decenal
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Basic Info
| Common Name | 4-Decenal(F05275) |
| 2D Structure | |
| Description | 4-Decenal is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. |
| FRCD ID | F05275 |
| CAS Number | 30390-50-2 |
| PubChem CID | 5362620 |
| Formula | C10H18O |
| IUPAC Name | (Z)-dec-4-enal |
| InChI Key | CWRKZMLUDFBPAO-SREVYHEPSA-N |
| InChI | InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6- |
| Canonical SMILES | CCCCCC=CCCC=O |
| Isomeric SMILES | CCCCC/C=C\CCC=O |
| Synonyms |
4Z-Decenal
UNII-5R675PGU7K
cis-4-Decenal
(Z)-4-Decenal
cis-4-Decen-1-al
(Z)-dec-4-enal
(4Z)-4-Decenal
(Z)-4-Decen-1-al
21662-09-9
4-Decenal
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 105 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9853 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8653 |
| P-glycoprotein Substrate | Non-substrate | 0.6426 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8460 |
| Non-inhibitor | 0.8169 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8853 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6168 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7985 |
| CYP450 2D6 Substrate | Non-substrate | 0.8648 |
| CYP450 3A4 Substrate | Non-substrate | 0.7037 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8016 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9391 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9654 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9524 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9832 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8166 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7607 |
| Non-inhibitor | 0.8778 | |
| AMES Toxicity | Non AMES toxic | 0.9128 |
| Carcinogens | Carcinogens | 0.5710 |
| Fish Toxicity | High FHMT | 0.9621 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.7388 |
| Biodegradation | Ready biodegradable | 0.6018 |
| Acute Oral Toxicity | III | 0.6225 |
| Carcinogenicity (Three-class) | Non-required | 0.7077 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0622 | LogS |
| Caco-2 Permeability | 1.3687 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6468 | LD50, mol/kg |
| Fish Toxicity | -0.5750 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3352 | pIGC50, ug/L |
Targets
- General Function:
- Sodium-independent organic anion transmembrane transporter activity
- Specific Function:
- Plays an important role in the excretion/detoxification of endogenous and exogenous organic anions, especially from the brain and kidney. Involved in the transport basolateral of steviol, fexofenadine. Transports benzylpenicillin (PCG), estrone-3-sulfate (E1S), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), p-amino-hippurate (PAH), acyclovir (ACV) and ochratoxin (OTA).
- Gene Name:
- SLC22A8
- Uniprot ID:
- Q8TCC7
- Molecular Weight:
- 59855.585 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]
- General Function:
- Vitamin d binding
- Specific Function:
- May have weak glycosidase activity towards glucuronylated steroids. However, it lacks essential active site Glu residues at positions 239 and 872, suggesting it may be inactive as a glycosidase in vivo. May be involved in the regulation of calcium and phosphorus homeostasis by inhibiting the synthesis of active vitamin D (By similarity). Essential factor for the specific interaction between FGF23 and FGFR1 (By similarity).The Klotho peptide generated by cleavage of the membrane-bound isoform may be an anti-aging circulating hormone which would extend life span by inhibiting insulin/IGF1 signaling.
- Gene Name:
- KL
- Uniprot ID:
- Q9UEF7
- Molecular Weight:
- 116179.815 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]
- General Function:
- Superoxide-generating nadph oxidase activity
- Specific Function:
- Constitutive NADPH oxidase which generates superoxide intracellularly upon formation of a complex with CYBA/p22phox. Regulates signaling cascades probably through phosphatases inhibition. May function as an oxygen sensor regulating the KCNK3/TASK-1 potassium channel and HIF1A activity. May regulate insulin signaling cascade. May play a role in apoptosis, bone resorption and lipolysaccharide-mediated activation of NFKB. May produce superoxide in the nucleus and play a role in regulating gene expression upon cell stimulation. Isoform 3 is not functional. Isoform 5 and isoform 6 display reduced activity.Isoform 4: Involved in redox signaling in vascular cells. Constitutively and NADPH-dependently generates reactive oxygen species (ROS). Modulates the nuclear activation of ERK1/2 and the ELK1 transcription factor, and is capable of inducing nuclear DNA damage. Displays an increased activity relative to isoform 1.
- Gene Name:
- NOX4
- Uniprot ID:
- Q9NPH5
- Molecular Weight:
- 66930.995 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]