4-Oxononanal

Details

• Internal ID: 49c18db9-ab66-46b6-abe1-ef5d27d63474
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: 4-oxononanal
• SMILES (Canonical): CCCCCC(=O)CCC=O
• SMILES (Isomeric): CCCCCC(=O)CCC=O
• InChI: InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3
• InChI Key: MGOKSQNXXRPCMD-UHFFFAOYSA-N
• Popularity: 2,761 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 4-Oxononan-1-al
• 74327-29-0
• EINECS 277-818-1
• SCHEMBL1866128
• DTXSID80225335
• CHEBI:171761

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.9366	93.66%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5990	59.90%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.8362	83.62%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8825	88.25%
P-glycoprotein inhibitior	-	0.9808	98.08%
P-glycoprotein substrate	-	0.8913	89.13%
CYP3A4 substrate	-	0.6544	65.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7742	77.42%
CYP3A4 inhibition	-	0.9720	97.20%
CYP2C9 inhibition	-	0.9177	91.77%
CYP2C19 inhibition	-	0.9417	94.17%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	+	0.6703	67.03%
CYP2C8 inhibition	-	0.9522	95.22%
CYP inhibitory promiscuity	-	0.9052	90.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.7588	75.88%
Eye corrosion	+	0.9848	98.48%
Eye irritation	+	0.9778	97.78%
Skin irritation	+	0.7790	77.90%
Skin corrosion	-	0.6928	69.28%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6461	64.61%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5317	53.17%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.9169	91.69%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5967	59.67%
Acute Oral Toxicity (c)	III	0.8461	84.61%
Estrogen receptor binding	-	0.9416	94.16%
Androgen receptor binding	-	0.9027	90.27%
Thyroid receptor binding	-	0.8123	81.23%
Glucocorticoid receptor binding	-	0.8822	88.22%
Aromatase binding	-	0.9092	90.92%
PPAR gamma	-	0.5970	59.70%
Honey bee toxicity	-	0.9911	99.11%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6129	61.29%
Fish aquatic toxicity	+	0.8330	83.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.40%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.75%	92.08%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.52%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	90.51%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.97%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.57%	97.25%

Plants that contains it

• Citrullus lanatus

Cross-Links

• PubChem: 156288
• LOTUS: LTS0212901
• wikiData: Q83104279