5-(Acetyloxymethyl)tetradeca-2,4,6-trienoic acid

Details

• Internal ID: 307c8c95-f9e1-44a6-847e-bbaac50f26f3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 5-(acetyloxymethyl)tetradeca-2,4,6-trienoic acid
• InChI: InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20)
• InChI Key: JTDBVAYGXJVBEC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.5937	59.37%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7917	79.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7575	75.75%
P-glycoprotein inhibitior	-	0.8085	80.85%
P-glycoprotein substrate	-	0.8621	86.21%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.5775	57.75%
CYP2D6 substrate	-	0.9092	90.92%
CYP3A4 inhibition	-	0.8641	86.41%
CYP2C9 inhibition	-	0.8591	85.91%
CYP2C19 inhibition	-	0.9074	90.74%
CYP2D6 inhibition	-	0.8694	86.94%
CYP1A2 inhibition	-	0.7933	79.33%
CYP2C8 inhibition	-	0.6843	68.43%
CYP inhibitory promiscuity	-	0.8346	83.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.6965	69.65%
Eye corrosion	-	0.7808	78.08%
Eye irritation	+	0.7169	71.69%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3922	39.22%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5832	58.32%
skin sensitisation	-	0.7024	70.24%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9479	94.79%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.6454	64.54%
Estrogen receptor binding	+	0.6628	66.28%
Androgen receptor binding	-	0.6028	60.28%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5555	55.55%
Aromatase binding	-	0.4859	48.59%
PPAR gamma	-	0.5279	52.79%
Honey bee toxicity	-	0.9644	96.44%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8700	87.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.44%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	93.04%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.36%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.29%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.95%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.84%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.72%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.23%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.48%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	80.51%	97.00%
CHEMBL299	P17252	Protein kinase C alpha	80.43%	98.03%
CHEMBL2061	P19793	Retinoid X receptor alpha	80.10%	91.67%

Plants that contains it

• Eremophila oppositifolia

Cross-Links

• PubChem: 162994789
• LOTUS: LTS0028452
• wikiData: Q105134721