ethyl (10Z,13Z)-hexadeca-10,13-dienoate

Details

• Internal ID: 4cc2f795-0074-44a5-966d-ca93fadd24b1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl (10Z,13Z)-hexadeca-10,13-dienoate
• InChI: InChI=1S/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h5-6,8-9H,3-4,7,10-17H2,1-2H3/b6-5-,9-8-
• InChI Key: NSOPDUMLFDNMEX-AFJQJTPPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8048	80.48%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4494	44.94%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.7664	76.64%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8584	85.84%
P-glycoprotein inhibitior	-	0.7770	77.70%
P-glycoprotein substrate	-	0.9676	96.76%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9476	94.76%
CYP2C9 inhibition	-	0.9392	93.92%
CYP2C19 inhibition	-	0.9562	95.62%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.5469	54.69%
CYP2C8 inhibition	-	0.8399	83.99%
CYP inhibitory promiscuity	-	0.6856	68.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	+	0.9652	96.52%
Eye irritation	+	0.6462	64.62%
Skin irritation	-	0.6340	63.40%
Skin corrosion	-	0.9971	99.71%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7606	76.06%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6013	60.13%
skin sensitisation	+	0.8385	83.85%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.7859	78.59%
Acute Oral Toxicity (c)	III	0.7762	77.62%
Estrogen receptor binding	-	0.4756	47.56%
Androgen receptor binding	-	0.9395	93.95%
Thyroid receptor binding	+	0.5285	52.85%
Glucocorticoid receptor binding	+	0.5377	53.77%
Aromatase binding	-	0.5396	53.96%
PPAR gamma	+	0.7623	76.23%
Honey bee toxicity	-	0.9603	96.03%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6724	67.24%
Fish aquatic toxicity	+	0.8953	89.53%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	63.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.53%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.61%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	88.47%	89.63%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	88.44%	90.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.52%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.66%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.24%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.47%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.90%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.87%	90.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.28%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92039200
• LOTUS: LTS0020234
• wikiData: Q105185175