Tetradeca-4,6-dien-8,10,12-triynyl acetate

Details

• Internal ID: 0e697067-8c25-497c-97a0-8dff6096cb51
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: tetradeca-4,6-dien-8,10,12-triynyl acetate
• SMILES (Canonical): CC#CC#CC#CC=CC=CCCCOC(=O)C
• SMILES (Isomeric): CC#CC#CC#CC=CC=CCCCOC(=O)C
• InChI: InChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3
• InChI Key: CWMYRIMGSBQMJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₂
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7615	76.15%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6283	62.83%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7803	78.03%
P-glycoprotein inhibitior	-	0.9128	91.28%
P-glycoprotein substrate	-	0.9097	90.97%
CYP3A4 substrate	+	0.5772	57.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.9402	94.02%
CYP2C19 inhibition	-	0.9319	93.19%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.5774	57.74%
CYP2C8 inhibition	-	0.8871	88.71%
CYP inhibitory promiscuity	-	0.7772	77.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	+	0.9648	96.48%
Eye irritation	-	0.7499	74.99%
Skin irritation	+	0.8561	85.61%
Skin corrosion	-	0.8775	87.75%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4445	44.45%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7342	73.42%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.8961	89.61%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	-	0.6887	68.87%
Androgen receptor binding	+	0.5846	58.46%
Thyroid receptor binding	-	0.5735	57.35%
Glucocorticoid receptor binding	-	0.5388	53.88%
Aromatase binding	+	0.5669	56.69%
PPAR gamma	-	0.5526	55.26%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7243	72.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.77%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.78%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.29%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.59%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.46%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.25%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%

Plants that contains it

• Artemisia koidzumii
• Artemisia vulgaris subsp. vulgaris
• Centaurea nervosa
• Coreopsis nuecensis
• Dahlia coccinea
• Rudbeckia fulgida
• Tanacetum vulgare subsp. vulgare

Cross-Links

• PubChem: 162938127
• LOTUS: LTS0034687
• wikiData: Q104971399