(2E,8E,10E)-2,8,10-Tetradecatriene-4,6-diyn-14-ol acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e48e2377-afcb-4f9e-ad31-c1a5fb8e51ab
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name	[(4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diynyl] acetate
SMILES (Canonical)	CC=CC#CC#CC=CC=CCCCOC(=O)C
SMILES (Isomeric)	C/C=C/C#CC#C/C=C/C=C/CCCOC(=O)C
InChI	InChI=1S/C16H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,9-12H,13-15H2,1-2H3/b4-3+,10-9+,12-11+
InChI Key	BSPUEFFDQHCPTB-VIGTXSPVSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₈O₂
Molecular Weight	242.31 g/mol
Exact Mass	242.130679813 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	3.90
Atomic LogP (AlogP)	3.03
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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(2E,8E,10E)-2,8,10-Tetradecatriene-4,6-diyn-14-ol acetate

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6310	63.10%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6283	62.83%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5405	54.05%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.9139	91.39%
CYP3A4 substrate	+	0.5524	55.24%
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	-	0.8795	87.95%
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	-	0.7991	79.91%
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	-	0.4056	40.56%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7342	73.42%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.8982	89.82%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	-	0.6202	62.02%
Androgen receptor binding	-	0.4941	49.41%
Thyroid receptor binding	-	0.5550	55.50%
Glucocorticoid receptor binding	+	0.6123	61.23%
Aromatase binding	+	0.5607	56.07%
PPAR gamma	+	0.5198	51.98%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7243	72.43%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	93.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.29%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.99%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.42%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.94%	98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.