VALERALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VALERALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 110-62-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8063 |
| IUPAC Name | pentanal |
| InChI | InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 |
| InChI Key | HGBOYTHUEUWSSQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC=O |
| Molecular Formula | C5H10O |
| Wikipedia | valeraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.134 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 32.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A A A A A A A A A A A A A A A A A A A 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 A A A A C A C g g A I C A A A A A A A I A A g Q g 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 A A A A A A A A I A A A A A A A A A A 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 | 17.1 |
| Monoisotopic Mass | 86.073 |
| Exact Mass | 86.073 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9867 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.8555 |
| P-glycoprotein Substrate | Non-substrate | 0.7135 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9197 |
| Non-inhibitor | 0.9655 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9030 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3610 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7936 |
| CYP450 2D6 Substrate | Non-substrate | 0.8742 |
| CYP450 3A4 Substrate | Non-substrate | 0.7426 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6452 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9505 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9653 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9871 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9150 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8881 |
| Non-inhibitor | 0.9503 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6266 |
| Fish Toxicity | High FHMT | 0.6508 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8507 |
| Honey Bee Toxicity | High HBT | 0.7291 |
| Biodegradation | Ready biodegradable | 0.8404 |
| Acute Oral Toxicity | III | 0.8877 |
| Carcinogenicity (Three-class) | Non-required | 0.7258 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7873 | LogS |
| Caco-2 Permeability | 1.6499 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4870 | LD50, mol/kg |
| Fish Toxicity | 1.2353 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3627 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire
Targets
- General Function:
- Ubiquitin protein ligase binding
- Specific Function:
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Required for glucose-mediated adipogenic differentiation increase and osteogenic differentiation inhibition from osteoblasts. Involved in the regulation of platelets in response to thrombin and collagen; maintains circulating platelets in a resting state by phosphorylating proteins in numerous platelet inhibitory pathways when in complex with NF-kappa-B (NFKB1 and NFKB2) and I-kappa-B-alpha (NFKBIA), but thrombin and collagen disrupt these complexes and free active PRKACA stimulates platelets and leads to platelet aggregation by phosphorylating VASP. Prevents the antiproliferative and anti-invasive effects of alpha-difluoromethylornithine in breast cancer cells when activated. RYR2 channel activity is potentiated by phosphorylation in presence of luminal Ca(2+), leading to reduced amplitude and increased frequency of store overload-induced Ca(2+) release (SOICR) characterized by an increased rate of Ca(2+) release and propagation velocity of spontaneous Ca(2+) waves, despite reduced wave amplitude and resting cytosolic Ca(2+). PSMC5/RPT6 activation by phosphorylation stimulates proteasome. Negatively regulates tight junctions (TJs) in ovarian cancer cells via CLDN3 phosphorylation. NFKB1 phosphorylation promotes NF-kappa-B p50-p50 DNA binding. Involved in embryonic development by down-regulating the Hedgehog (Hh) signaling pathway that determines embryo pattern formation and morphogenesis. Prevents meiosis resumption in prophase-arrested oocytes via CDC25B inactivation by phosphorylation. May also regulate rapid eye movement (REM) sleep in the pedunculopontine tegmental (PPT). Phosphorylates APOBEC3G and AICDA. Isoform 2 phosphorylates and activates ABL1 in sperm flagellum to promote spermatozoa capacitation.
- Gene Name:
- PRKACA
- Uniprot ID:
- P17612
- Molecular Weight:
- 40589.38 Da
From T3DB