Pentanal

Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:

General Information

Chemical namePentanal
CAS number110-62-3
COE number93
JECFA number89
Flavouring typesubstances
FL No.05.005
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyJECFA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID8063
IUPAC Namepentanal
InChIInChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChI KeyHGBOYTHUEUWSSQ-UHFFFAOYSA-N
Canonical SMILESCCCCC=O
Molecular FormulaC5H10O
Wikipediavaleraldehyde

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight86.134
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Complexity32.9
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 Area17.1
Monoisotopic Mass86.073
Exact Mass86.073
XLogP3None
XLogP3-AA1.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9867
Human Intestinal AbsorptionHIA+0.9958
Caco-2 PermeabilityCaco2+0.8555
P-glycoprotein SubstrateNon-substrate0.7135
P-glycoprotein InhibitorNon-inhibitor0.9197
Non-inhibitor0.9655
Renal Organic Cation TransporterNon-inhibitor0.9030
Distribution
Subcellular localizationMitochondria0.3610
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7936
CYP450 2D6 SubstrateNon-substrate0.8742
CYP450 3A4 SubstrateNon-substrate0.7426
CYP450 1A2 InhibitorInhibitor0.6452
CYP450 2C9 InhibitorNon-inhibitor0.9505
CYP450 2D6 InhibitorNon-inhibitor0.9653
CYP450 2C19 InhibitorNon-inhibitor0.9395
CYP450 3A4 InhibitorNon-inhibitor0.9871
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9150
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8881
Non-inhibitor0.9503
AMES ToxicityNon AMES toxic0.9132
CarcinogensCarcinogens 0.6266
Fish ToxicityHigh FHMT0.6508
Tetrahymena Pyriformis ToxicityHigh TPT0.8507
Honey Bee ToxicityHigh HBT0.7291
BiodegradationReady biodegradable0.8404
Acute Oral ToxicityIII0.8877
Carcinogenicity (Three-class)Non-required0.7258

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.7873LogS
Caco-2 Permeability1.6499LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.4870LD50, mol/kg
Fish Toxicity1.2353pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3627pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesAldehydes
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsAlpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound
DescriptionThis 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

Target Details

cAMP-dependent protein kinase catalytic subunit alpha

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