Methyl hexadeca-6,8,12-trien-10-ynoate

Details

• Internal ID: 878f6861-a5c6-4460-a7f3-2e78f383808b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl hexadeca-6,8,12-trien-10-ynoate
• InChI: InChI=1S/C17H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6,9-12H,3-4,13-16H2,1-2H3
• InChI Key: FKHVRQKBOLGUOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9094	90.94%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.5911	59.11%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8325	83.25%
OATP1B3 inhibitior	+	0.8886	88.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5315	53.15%
P-glycoprotein inhibitior	-	0.7737	77.37%
P-glycoprotein substrate	-	0.8208	82.08%
CYP3A4 substrate	+	0.5051	50.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.9141	91.41%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	+	0.5774	57.74%
CYP2C8 inhibition	-	0.7351	73.51%
CYP inhibitory promiscuity	-	0.7638	76.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6730	67.30%
Eye corrosion	+	0.8769	87.69%
Eye irritation	-	0.8276	82.76%
Skin irritation	+	0.7204	72.04%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8348	83.48%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6724	67.24%
skin sensitisation	+	0.9116	91.16%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5344	53.44%
Acute Oral Toxicity (c)	III	0.8302	83.02%
Estrogen receptor binding	-	0.5422	54.22%
Androgen receptor binding	-	0.7924	79.24%
Thyroid receptor binding	+	0.6506	65.06%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5684	56.84%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8940	89.40%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9390	93.90%

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	96.78%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.41%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.68%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.67%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.88%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.83%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL256	P0DMS8	Adenosine A3 receptor	85.81%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.61%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.37%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	82.87%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.07%	100.00%

Plants that contains it

• Galatella linosyris

Cross-Links

• PubChem: 162923783
• LOTUS: LTS0040459
• wikiData: Q104996610