Methyl hexadeca-6,8,14-trien-10,12-diynoate

Details

• Internal ID: a7e51bbc-4dbf-4e74-9fb1-322f70dd3d49
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl hexadeca-6,8,14-trien-10,12-diynoate
• InChI: InChI=1S/C17H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-4,9-12H,13-16H2,1-2H3
• InChI Key: JIMWCIOPOCCJKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₂
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.7622	76.22%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4533	45.33%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8293	82.93%
OATP1B3 inhibitior	+	0.9066	90.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6807	68.07%
P-glycoprotein inhibitior	-	0.8850	88.50%
P-glycoprotein substrate	-	0.8412	84.12%
CYP3A4 substrate	+	0.5083	50.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.9435	94.35%
CYP2C9 inhibition	-	0.9327	93.27%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	-	0.6376	63.76%
CYP2C8 inhibition	-	0.8221	82.21%
CYP inhibitory promiscuity	-	0.8155	81.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.6949	69.49%
Eye corrosion	+	0.9248	92.48%
Eye irritation	-	0.9058	90.58%
Skin irritation	+	0.6826	68.26%
Skin corrosion	-	0.9783	97.83%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7411	74.11%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6815	68.15%
skin sensitisation	+	0.7908	79.08%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9286	92.86%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6419	64.19%
Acute Oral Toxicity (c)	III	0.8880	88.80%
Estrogen receptor binding	-	0.5729	57.29%
Androgen receptor binding	-	0.6611	66.11%
Thyroid receptor binding	+	0.5499	54.99%
Glucocorticoid receptor binding	+	0.5483	54.83%
Aromatase binding	-	0.4943	49.43%
PPAR gamma	+	0.5463	54.63%
Honey bee toxicity	-	0.8841	88.41%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8041	80.41%

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	96.29%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.97%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.38%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.61%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	80.85%	83.82%

Plants that contains it

• Galatella linosyris

Cross-Links

• PubChem: 162973257
• LOTUS: LTS0213030
• wikiData: Q105129197