3-Oxooctadeca-8,10,14,16-tetraen-12-ynyl acetate

Details

• Internal ID: 27dd4231-73ff-40ba-ad9b-f42b3ef67601
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3-oxooctadeca-8,10,14,16-tetraen-12-ynyl acetate
• SMILES (Canonical): CC=CC=CC#CC=CC=CCCCCC(=O)CCOC(=O)C
• SMILES (Isomeric): CC=CC=CC#CC=CC=CCCCCC(=O)CCOC(=O)C
• InChI: InChI=1S/C20H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)17-18-23-19(2)21/h3-6,9-12H,13-18H2,1-2H3
• InChI Key: TUKQCXFKPBANNM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.5199	51.99%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8523	85.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8524	85.24%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6708	67.08%
P-glycoprotein inhibitior	-	0.6196	61.96%
P-glycoprotein substrate	-	0.8486	84.86%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.7855	78.55%
CYP2C9 inhibition	-	0.8311	83.11%
CYP2C19 inhibition	-	0.8728	87.28%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.6530	65.30%
CYP2C8 inhibition	-	0.7446	74.46%
CYP inhibitory promiscuity	-	0.7185	71.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.7114	71.14%
Eye corrosion	+	0.7231	72.31%
Eye irritation	-	0.9557	95.57%
Skin irritation	-	0.5262	52.62%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7173	71.73%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6500	65.00%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.9508	95.08%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5540	55.40%
Acute Oral Toxicity (c)	III	0.4509	45.09%
Estrogen receptor binding	+	0.6098	60.98%
Androgen receptor binding	-	0.5972	59.72%
Thyroid receptor binding	-	0.5095	50.95%
Glucocorticoid receptor binding	+	0.5405	54.05%
Aromatase binding	-	0.5941	59.41%
PPAR gamma	-	0.5556	55.56%
Honey bee toxicity	-	0.8332	83.32%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9536	95.36%

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	95.50%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.22%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.78%	94.45%
CHEMBL1829	O15379	Histone deacetylase 3	82.63%	95.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.60%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.55%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.61%	94.33%

Plants that contains it

• Cosmos sulphureus

Cross-Links

• PubChem: 162998804
• LOTUS: LTS0190412
• wikiData: Q105264829