Tetradeca-5,7,9,11-tetraenyl 3-methylbutanoate

Details

• Internal ID: c25ff82f-2d34-40e0-90c1-92179d406942
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: tetradeca-5,7,9,11-tetraenyl 3-methylbutanoate
• InChI: InChI=1S/C19H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20)17-18(2)3/h5-12,18H,4,13-17H2,1-3H3
• InChI Key: WJYSTTNGGAMFLF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.38
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8653	86.53%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.5053	50.53%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8647	86.47%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8534	85.34%
P-glycoprotein inhibitior	-	0.5748	57.48%
P-glycoprotein substrate	-	0.8962	89.62%
CYP3A4 substrate	-	0.5190	51.90%
CYP2C9 substrate	-	0.8191	81.91%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.9537	95.37%
CYP2C9 inhibition	-	0.9065	90.65%
CYP2C19 inhibition	-	0.9053	90.53%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	-	0.6505	65.05%
CYP2C8 inhibition	-	0.8656	86.56%
CYP inhibitory promiscuity	-	0.7432	74.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.4907	49.07%
Eye corrosion	+	0.9462	94.62%
Eye irritation	-	0.8376	83.76%
Skin irritation	-	0.6627	66.27%
Skin corrosion	-	0.9898	98.98%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7543	75.43%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8297	82.97%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5600	56.00%
Acute Oral Toxicity (c)	III	0.8806	88.06%
Estrogen receptor binding	-	0.5691	56.91%
Androgen receptor binding	-	0.5755	57.55%
Thyroid receptor binding	-	0.5443	54.43%
Glucocorticoid receptor binding	-	0.5695	56.95%
Aromatase binding	-	0.5402	54.02%
PPAR gamma	-	0.4878	48.78%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9582	95.82%

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	95.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.93%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.72%	97.29%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.80%	96.47%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	87.57%	90.75%
CHEMBL202	P00374	Dihydrofolate reductase	86.22%	89.92%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.79%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.52%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.98%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.47%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.39%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.63%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.27%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.19%	94.33%

Plants that contains it

• Centaurea scabiosa

Cross-Links

• PubChem: 85623804
• LOTUS: LTS0087827
• wikiData: Q105307142