6,8,12,14-Hexadecatetraen-10-yn-1-ol acetate

Details

• Internal ID: ca009171-0154-4bec-a0ec-51e93be754f1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate
• SMILES (Canonical): CC=CC=CC#CC=CC=CCCCCCOC(=O)C
• SMILES (Isomeric): C/C=C/C=C/C#C/C=C/C=C/CCCCCOC(=O)C
• InChI: InChI=1S/C18H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-6,9-12H,13-17H2,1-2H3/b4-3+,6-5+,10-9+,12-11+
• InChI Key: SYLJWESUNXCJKH-ZRIKKMCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 73545-95-6
• 6,8,12,14-Hexadecatetraen-10-yn-1-ol, acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.6774	67.74%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6265	62.65%
P-glycoprotein inhibitior	-	0.7663	76.63%
P-glycoprotein substrate	-	0.9123	91.23%
CYP3A4 substrate	+	0.5408	54.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.9171	91.71%
CYP2C19 inhibition	-	0.9393	93.93%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.5255	52.55%
CYP2C8 inhibition	-	0.8103	81.03%
CYP inhibitory promiscuity	-	0.7443	74.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7178	71.78%
Eye corrosion	+	0.9504	95.04%
Eye irritation	-	0.8176	81.76%
Skin irritation	+	0.6011	60.11%
Skin corrosion	-	0.9924	99.24%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7491	74.91%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.8034	80.34%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.9730	97.30%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7143	71.43%
Acute Oral Toxicity (c)	III	0.8860	88.60%
Estrogen receptor binding	+	0.5867	58.67%
Androgen receptor binding	+	0.5596	55.96%
Thyroid receptor binding	+	0.6176	61.76%
Glucocorticoid receptor binding	+	0.5495	54.95%
Aromatase binding	-	0.5255	52.55%
PPAR gamma	-	0.4850	48.50%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9450	94.50%

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	95.02%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	91.02%	92.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.70%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.26%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.70%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.56%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.17%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.27%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.68%	94.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.66%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.03%	94.33%

Plants that contains it

• Dahlia merckii

Cross-Links

• PubChem: 6439780
• LOTUS: LTS0127620
• wikiData: Q105263640