Fats And Glyceridic Oils Impurity 25

Details

• Internal ID: 2bb3803b-4566-411e-9f3d-666adb828af1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl 9-(3,5-dimethylfuran-2-yl)nonanoate
• InChI: InChI=1S/C17H28O3/c1-4-19-17(18)12-10-8-6-5-7-9-11-16-14(2)13-15(3)20-16/h13H,4-12H2,1-3H3
• InChI Key: ZLLYLDGQSMPCKO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8253	82.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8065	80.65%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8503	85.03%
P-glycoprotein inhibitior	-	0.7374	73.74%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	+	0.5116	51.16%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.5999	59.99%
CYP2C19 inhibition	-	0.5332	53.32%
CYP2D6 inhibition	-	0.9003	90.03%
CYP1A2 inhibition	+	0.5333	53.33%
CYP2C8 inhibition	-	0.6009	60.09%
CYP inhibitory promiscuity	+	0.5622	56.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	-	0.9324	93.24%
Eye irritation	-	0.5400	54.00%
Skin irritation	-	0.8248	82.48%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7691	76.91%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5191	51.91%
skin sensitisation	-	0.7151	71.51%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6303	63.03%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.8120	81.20%
Acute Oral Toxicity (c)	III	0.7739	77.39%
Estrogen receptor binding	-	0.6808	68.08%
Androgen receptor binding	-	0.7674	76.74%
Thyroid receptor binding	+	0.5552	55.52%
Glucocorticoid receptor binding	-	0.5847	58.47%
Aromatase binding	-	0.5355	53.55%
PPAR gamma	+	0.5665	56.65%
Honey bee toxicity	-	0.9525	95.25%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5924	59.24%
Fish aquatic toxicity	+	0.9704	97.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.78%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.38%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.52%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.03%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.48%	97.21%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.24%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.27%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.13%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.85%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.24%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773161
• LOTUS: LTS0214557
• wikiData: Q105378976