Ethyl octadecadienoate

Details

• Internal ID: 45d39778-1344-4884-8a9f-2af669f5ad6a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: ethyl octadeca-2,4-dienoate
• InChI: InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h16-19H,3-15H2,1-2H3
• InChI Key: YQTHWRFQZQKWQF-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 6.36
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7944	79.44%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4365	43.65%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.8952	89.52%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7728	77.28%
P-glycoprotein inhibitior	-	0.7596	75.96%
P-glycoprotein substrate	-	0.9609	96.09%
CYP3A4 substrate	-	0.5058	50.58%
CYP2C9 substrate	+	0.6104	61.04%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.9184	91.84%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	+	0.5403	54.03%
CYP2C8 inhibition	-	0.7664	76.64%
CYP inhibitory promiscuity	-	0.7066	70.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6364	63.64%
Eye corrosion	+	0.9521	95.21%
Eye irritation	+	0.8099	80.99%
Skin irritation	+	0.7901	79.01%
Skin corrosion	-	0.9932	99.32%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8190	81.90%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	+	0.9115	91.15%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5921	59.21%
Acute Oral Toxicity (c)	III	0.8220	82.20%
Estrogen receptor binding	-	0.5415	54.15%
Androgen receptor binding	-	0.5732	57.32%
Thyroid receptor binding	+	0.5804	58.04%
Glucocorticoid receptor binding	-	0.5746	57.46%
Aromatase binding	-	0.7359	73.59%
PPAR gamma	+	0.6420	64.20%
Honey bee toxicity	-	0.9747	97.47%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.9091	90.91%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.33%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.03%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.19%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.62%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.13%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.09%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	86.99%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	86.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.85%	98.95%
CHEMBL2664	P23526	Adenosylhomocysteinase	86.70%	86.67%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.06%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.19%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.15%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.26%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.04%	94.33%

Plants that contains it

• Allium ampeloprasum

Cross-Links

• PubChem: 54522427
• LOTUS: LTS0116789
• wikiData: Q105352569