9-Acetoxynonanal

Details

• Internal ID: 144d7e1c-a410-4366-ba37-466444e6bd31
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 9-oxononyl acetate
• SMILES (Canonical): CC(=O)OCCCCCCCCC=O
• SMILES (Isomeric): CC(=O)OCCCCCCCCC=O
• InChI: InChI=1S/C11H20O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h9H,2-8,10H2,1H3
• InChI Key: LIOHXTBHAXATAT-UHFFFAOYSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃
• Molecular Weight: 200.27 g/mol
• Exact Mass: 200.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 9-acetoxy-nonanal
• 9-Oxononyl acetate
• 9-Oxononyl acetate #
• 29541-97-7
• SCHEMBL1302164

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.6486	64.86%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8796	87.96%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9353	93.53%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7001	70.01%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.9527	95.27%
CYP3A4 substrate	-	0.5705	57.05%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.9631	96.31%
CYP2C9 inhibition	-	0.8934	89.34%
CYP2C19 inhibition	-	0.9462	94.62%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.7893	78.93%
CYP2C8 inhibition	-	0.9602	96.02%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6923	69.23%
Carcinogenicity (trinary)	Non-required	0.7123	71.23%
Eye corrosion	+	0.9773	97.73%
Eye irritation	+	0.9398	93.98%
Skin irritation	-	0.5736	57.36%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4209	42.09%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8205	82.05%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9148	91.48%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7226	72.26%
Acute Oral Toxicity (c)	III	0.5748	57.48%
Estrogen receptor binding	-	0.8724	87.24%
Androgen receptor binding	-	0.7803	78.03%
Thyroid receptor binding	-	0.7948	79.48%
Glucocorticoid receptor binding	-	0.6982	69.82%
Aromatase binding	-	0.7298	72.98%
PPAR gamma	-	0.6326	63.26%
Honey bee toxicity	-	0.9519	95.19%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5576	55.76%
Fish aquatic toxicity	+	0.9149	91.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.45%	97.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.21%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 537145
• LOTUS: LTS0161675
• wikiData: Q105152314