(Z)-6-Nonenoic acid methyl ester

Details

• Internal ID: 850eae15-96f8-42b7-aa18-1126e616f769
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (Z)-non-6-enoate
• SMILES (Canonical): CCC=CCCCCC(=O)OC
• SMILES (Isomeric): CC/C=C\CCCCC(=O)OC
• InChI: InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5H,3,6-9H2,1-2H3/b5-4-
• InChI Key: IAXJWKAHMIYBRY-PLNGDYQASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 41654-17-5
• methyl (z)-6-nonenoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9520	95.20%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5877	58.77%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.8378	83.78%
OATP1B3 inhibitior	+	0.8879	88.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7792	77.92%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9332	93.32%
CYP3A4 substrate	-	0.6145	61.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9738	97.38%
CYP2C9 inhibition	-	0.9432	94.32%
CYP2C19 inhibition	-	0.9521	95.21%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.5574	55.74%
CYP2C8 inhibition	-	0.9259	92.59%
CYP inhibitory promiscuity	-	0.8346	83.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.7586	75.86%
Eye corrosion	+	0.9418	94.18%
Eye irritation	+	0.9234	92.34%
Skin irritation	+	0.5097	50.97%
Skin corrosion	-	0.9951	99.51%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5181	51.81%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.8065	80.65%
skin sensitisation	+	0.8003	80.03%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.7117	71.17%
Acute Oral Toxicity (c)	III	0.7281	72.81%
Estrogen receptor binding	-	0.9543	95.43%
Androgen receptor binding	-	0.9269	92.69%
Thyroid receptor binding	-	0.8235	82.35%
Glucocorticoid receptor binding	-	0.7371	73.71%
Aromatase binding	-	0.8603	86.03%
PPAR gamma	-	0.7397	73.97%
Honey bee toxicity	-	0.9603	96.03%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9123	91.23%

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	97.22%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.91%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.23%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	80.33%	97.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 10986704
• LOTUS: LTS0184152
• wikiData: Q105036335