Methyl hexadeca-8,11,14-trienoate

Details

• Internal ID: 7f4745e4-ce52-4f10-a404-7f7d1de48d37
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl hexadeca-8,11,14-trienoate
• SMILES (Canonical): CC=CCC=CCC=CCCCCCCC(=O)OC
• SMILES (Isomeric): CC=CCC=CCC=CCCCCCCC(=O)OC
• InChI: InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-4,6-7,9-10H,5,8,11-16H2,1-2H3
• InChI Key: JWRRTBGTCYKIQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.97
• 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	+	0.9940	99.40%
Caco-2	+	0.9017	90.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.4423	44.23%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.7104	71.04%
OATP1B3 inhibitior	+	0.8853	88.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6583	65.83%
P-glycoprotein inhibitior	-	0.6999	69.99%
P-glycoprotein substrate	-	0.9156	91.56%
CYP3A4 substrate	-	0.5682	56.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.9573	95.73%
CYP2C19 inhibition	-	0.9658	96.58%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.7082	70.82%
CYP2C8 inhibition	-	0.8853	88.53%
CYP inhibitory promiscuity	-	0.8941	89.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.7668	76.68%
Eye corrosion	+	0.9574	95.74%
Eye irritation	-	0.6549	65.49%
Skin irritation	+	0.5662	56.62%
Skin corrosion	-	0.9976	99.76%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8358	83.58%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6532	65.32%
skin sensitisation	+	0.7593	75.93%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9730	97.30%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6252	62.52%
Acute Oral Toxicity (c)	III	0.8749	87.49%
Estrogen receptor binding	-	0.7376	73.76%
Androgen receptor binding	-	0.8784	87.84%
Thyroid receptor binding	+	0.6788	67.88%
Glucocorticoid receptor binding	+	0.6619	66.19%
Aromatase binding	-	0.6388	63.88%
PPAR gamma	+	0.7750	77.50%
Honey bee toxicity	-	0.9576	95.76%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6424	64.24%
Fish aquatic toxicity	+	0.8654	86.54%

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	97.37%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.44%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.46%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.66%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.87%	97.21%

Plants that contains it

• Lemna trisulca

Cross-Links

• PubChem: 162963326
• LOTUS: LTS0184669
• wikiData: Q105136337