Trideca-2,8,10,12-tetraen-4,6-diynyl acetate

Details

• Internal ID: 62683e1d-9ca0-45c4-b07b-b95e0412633f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: trideca-2,8,10,12-tetraen-4,6-diynyl acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC=CC=CC=C
• SMILES (Isomeric): CC(=O)OCC=CC#CC#CC=CC=CC=C
• InChI: InChI=1S/C15H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-7,12-13H,1,14H2,2H3
• InChI Key: USLMUFBQLLBZGE-UHFFFAOYSA-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: 3.50
• Atomic LogP (AlogP): 2.41
• 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	+	0.9957	99.57%
Caco-2	+	0.5490	54.90%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6210	62.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5333	53.33%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.9418	94.18%
CYP3A4 substrate	+	0.5109	51.09%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.8967	89.67%
CYP2C19 inhibition	-	0.8807	88.07%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.6106	61.06%
CYP2C8 inhibition	-	0.8975	89.75%
CYP inhibitory promiscuity	-	0.8180	81.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5857	58.57%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	+	0.9840	98.40%
Eye irritation	-	0.6486	64.86%
Skin irritation	+	0.9312	93.12%
Skin corrosion	+	0.6473	64.73%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6085	60.85%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7079	70.79%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.8599	85.99%
Acute Oral Toxicity (c)	II	0.8097	80.97%
Estrogen receptor binding	-	0.5175	51.75%
Androgen receptor binding	-	0.6554	65.54%
Thyroid receptor binding	-	0.5822	58.22%
Glucocorticoid receptor binding	-	0.5233	52.33%
Aromatase binding	+	0.5292	52.92%
PPAR gamma	-	0.5183	51.83%
Honey bee toxicity	-	0.5259	52.59%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9447	94.47%

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	93.22%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.95%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.45%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.54%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.12%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.02%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.31%	94.73%

Plants that contains it

• Carlina acaulis
• Dahlia sherffii

Cross-Links

• PubChem: 163037483
• LOTUS: LTS0038829
• wikiData: Q105278266