Ethyl 4-octenoate, (4Z)-

Details

• Internal ID: b70d90f3-0d1b-4ace-98c2-94fd6dd2071b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl (Z)-oct-4-enoate
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6-
• InChI Key: WRUZCQAJIHSQPL-SREVYHEPSA-N
• Popularity: 7 references 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: 2.70
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• Ethyl cis-4-octenoate
• Ethyl (Z)-oct-4-enoate
• 34495-71-1
• 4-Octenoic acid, ethyl ester, (4Z)-
• 4-Octenoic acid, ethyl ester, (Z)-
• Ethyl 4-octenoate, (4Z)-
• FEMA No. 3344
• EINECS 252-065-1
• EI52D4C073
• Ethyl (4Z)-4-octenoate
• DTXSID40885590
• ETHYL-4-OCTENOATE, (Z)-
• ETHYL CIS-4-OCTENOATE [FHFI]
• RefChem:595483
• DTXCID001024956
• WE(2:0/8:1(4Z))
• ( Z)-Ethyl 4-octenoate
• UNII-EI52D4C073
• (4Z)-ethyl 4-octenoate
• Ethyl 4-octenoate, (Z)-
• SCHEMBL3505842
• LMFA07010523
• MFCD09838443
• AKOS006282273
• SY271503
• NS00054973
• E86731
• Q27277198

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9160	91.60%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.5104	51.04%
OATP2B1 inhibitior	-	0.8431	84.31%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7548	75.48%
P-glycoprotein inhibitior	-	0.9860	98.60%
P-glycoprotein substrate	-	0.9885	98.85%
CYP3A4 substrate	-	0.5961	59.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.9408	94.08%
CYP2C19 inhibition	-	0.9403	94.03%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9468	94.68%
CYP inhibitory promiscuity	-	0.7162	71.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5692	56.92%
Eye corrosion	+	0.9593	95.93%
Eye irritation	+	0.9748	97.48%
Skin irritation	-	0.5364	53.64%
Skin corrosion	-	0.9960	99.60%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4426	44.26%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6774	67.74%
skin sensitisation	+	0.8839	88.39%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5207	52.07%
Acute Oral Toxicity (c)	III	0.7494	74.94%
Estrogen receptor binding	-	0.9327	93.27%
Androgen receptor binding	-	0.9628	96.28%
Thyroid receptor binding	-	0.8999	89.99%
Glucocorticoid receptor binding	-	0.7960	79.60%
Aromatase binding	-	0.8667	86.67%
PPAR gamma	-	0.8589	85.89%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5945	59.45%
Fish aquatic toxicity	+	0.9531	95.31%

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	93.26%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.59%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.35%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	82.42%	89.63%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.73%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.15%	89.34%

Plants that contains it

• Cephalotaxus fortunei

Cross-Links

• PubChem: 5352770
• NPASS: NPC217810