4-Oxo-oct-2-enal

Details

• Internal ID: eb870972-d609-4f6c-8f41-1574fd168b1d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: 4-oxooct-2-enal
• SMILES (Canonical): CCCCC(=O)C=CC=O
• SMILES (Isomeric): CCCCC(=O)C=CC=O
• InChI: InChI=1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3
• InChI Key: KKCMFNUPOSVKRS-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₂
• Molecular Weight: 140.18 g/mol
• Exact Mass: 140.083729621 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9224	92.24%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.4433	44.33%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8708	87.08%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9180	91.80%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9472	94.72%
CYP3A4 substrate	-	0.6443	64.43%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.9512	95.12%
CYP2C9 inhibition	-	0.9067	90.67%
CYP2C19 inhibition	-	0.8631	86.31%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	+	0.6743	67.43%
CYP2C8 inhibition	-	0.8994	89.94%
CYP inhibitory promiscuity	-	0.8276	82.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5611	56.11%
Carcinogenicity (trinary)	Non-required	0.7082	70.82%
Eye corrosion	+	0.9756	97.56%
Eye irritation	+	0.9593	95.93%
Skin irritation	+	0.8981	89.81%
Skin corrosion	+	0.5561	55.61%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7736	77.36%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	+	0.7872	78.72%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4820	48.20%
Acute Oral Toxicity (c)	III	0.8237	82.37%
Estrogen receptor binding	-	0.9183	91.83%
Androgen receptor binding	-	0.9116	91.16%
Thyroid receptor binding	-	0.8402	84.02%
Glucocorticoid receptor binding	-	0.7752	77.52%
Aromatase binding	-	0.8369	83.69%
PPAR gamma	-	0.6884	68.84%
Honey bee toxicity	-	0.9918	99.18%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4054	40.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.10%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.32%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	85.14%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.78%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.27%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.23%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.31%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 535768
• LOTUS: LTS0023425
• wikiData: Q105142134