[(3E,5E)-trideca-3,5-dien-7,9,11-triynyl] acetate

Details

• Internal ID: b2c2f732-9a9b-45e2-9079-e46ad78c5279
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3E,5E)-trideca-3,5-dien-7,9,11-triynyl] acetate
• SMILES (Canonical): CC#CC#CC#CC=CC=CCCOC(=O)C
• SMILES (Isomeric): CC#CC#CC#C/C=C/C=C/CCOC(=O)C
• InChI: InChI=1S/C15H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h9-12H,13-14H2,1-2H3/b10-9+,12-11+
• InChI Key: CDAZLSKIZQPQBT-HULFFUFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

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	+	0.5617	56.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6283	62.83%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8793	87.93%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6419	64.19%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.9285	92.85%
CYP3A4 substrate	+	0.5197	51.97%
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	-	0.8982	89.82%
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	-	0.7635	76.35%
Skin irritation	+	0.8561	85.61%
Skin corrosion	-	0.8775	87.75%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.7342	73.42%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.8399	83.99%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	-	0.7852	78.52%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	-	0.6619	66.19%
Glucocorticoid receptor binding	-	0.5954	59.54%
Aromatase binding	+	0.5742	57.42%
PPAR gamma	-	0.5707	57.07%
Honey bee toxicity	-	0.8265	82.65%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	93.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.07%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.99%	89.34%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.09%	94.62%
CHEMBL2581	P07339	Cathepsin D	80.95%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.58%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.57%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%

Plants that contains it

• Leucanthemum maximum
• Leucanthemum vulgare

Cross-Links

• PubChem: 13964098
• LOTUS: LTS0003017
• wikiData: Q104954096