Methyl tetradeca-5,7,9,11-tetraenoate

Details

• Internal ID: fe39bf50-f4a8-4afc-a3d5-9405ff2a847a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl tetradeca-5,7,9,11-tetraenoate
• SMILES (Canonical): CCC=CC=CC=CC=CCCCC(=O)OC
• SMILES (Isomeric): CCC=CC=CC=CC=CCCCC(=O)OC
• InChI: InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h4-11H,3,12-14H2,1-2H3
• InChI Key: APBIACZYUBKFQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 61114-25-8
• DTXSID20820626

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9495	94.95%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4291	42.91%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9089	90.89%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6778	67.78%
P-glycoprotein inhibitior	-	0.9042	90.42%
P-glycoprotein substrate	-	0.9116	91.16%
CYP3A4 substrate	-	0.5773	57.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9810	98.10%
CYP2C9 inhibition	-	0.9568	95.68%
CYP2C19 inhibition	-	0.9439	94.39%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.6718	67.18%
CYP2C8 inhibition	-	0.9074	90.74%
CYP inhibitory promiscuity	-	0.8547	85.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.7173	71.73%
Eye corrosion	+	0.9444	94.44%
Eye irritation	-	0.5392	53.92%
Skin irritation	+	0.7683	76.83%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7928	79.28%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	+	0.7689	76.89%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.4805	48.05%
Acute Oral Toxicity (c)	III	0.8548	85.48%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.8136	81.36%
Thyroid receptor binding	-	0.5099	50.99%
Glucocorticoid receptor binding	+	0.6435	64.35%
Aromatase binding	+	0.5364	53.64%
PPAR gamma	-	0.5061	50.61%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3950	39.50%

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	94.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.16%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.11%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.42%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.05%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.41%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.67%	98.95%

Plants that contains it

• Solidago uliginosa

Cross-Links

• PubChem: 71399254
• LOTUS: LTS0113619
• wikiData: Q82802267