Tetradec-6-en-8,10,12-triyn-3-yl acetate

Details

• Internal ID: 3cc37752-d82d-4833-ab3d-089d56f88b0d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: tetradec-6-en-8,10,12-triyn-3-yl acetate
• SMILES (Canonical): CCC(CCC=CC#CC#CC#CC)OC(=O)C
• SMILES (Isomeric): CCC(CCC=CC#CC#CC#CC)OC(=O)C
• InChI: InChI=1S/C16H18O2/c1-4-6-7-8-9-10-11-12-13-14-16(5-2)18-15(3)17/h11-12,16H,5,13-14H2,1-3H3
• InChI Key: SJTCRARDBAAKKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.69
• 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	+	0.9950	99.50%
Caco-2	+	0.5498	54.98%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Plasma membrane	0.4697	46.97%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8167	81.67%
P-glycoprotein inhibitior	-	0.8921	89.21%
P-glycoprotein substrate	-	0.8387	83.87%
CYP3A4 substrate	+	0.5382	53.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8527	85.27%
CYP2C9 inhibition	-	0.8772	87.72%
CYP2C19 inhibition	-	0.8453	84.53%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	+	0.5294	52.94%
CYP2C8 inhibition	-	0.9052	90.52%
CYP inhibitory promiscuity	-	0.5683	56.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	+	0.8252	82.52%
Eye irritation	-	0.9611	96.11%
Skin irritation	+	0.5278	52.78%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6018	60.18%
skin sensitisation	+	0.8500	85.00%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6171	61.71%
Acute Oral Toxicity (c)	III	0.9379	93.79%
Estrogen receptor binding	-	0.6872	68.72%
Androgen receptor binding	-	0.6391	63.91%
Thyroid receptor binding	-	0.5725	57.25%
Glucocorticoid receptor binding	-	0.5948	59.48%
Aromatase binding	-	0.5655	56.55%
PPAR gamma	-	0.6119	61.19%
Honey bee toxicity	-	0.8195	81.95%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.8692	86.92%

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	93.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.75%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.33%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.11%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.79%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.57%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	83.12%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.77%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%

Plants that contains it

• Artemisia carruthii

Cross-Links

• PubChem: 162878821
• LOTUS: LTS0238701
• wikiData: Q105254546