ethyl 8-[(2R)-5-oxo-2H-furan-2-yl]octanoate

Details

• Internal ID: dc0c9c7d-27eb-49b9-809b-bfc53d1272b4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl 8-[(2R)-5-oxo-2H-furan-2-yl]octanoate
• SMILES (Canonical): CCOC(=O)CCCCCCCC1C=CC(=O)O1
• SMILES (Isomeric): CCOC(=O)CCCCCCC[C@@H]1C=CC(=O)O1
• InChI: InChI=1S/C14H22O4/c1-2-17-13(15)9-7-5-3-4-6-8-12-10-11-14(16)18-12/h10-12H,2-9H2,1H3/t12-/m1/s1
• InChI Key: UDABLQYHMGMQPG-GFCCVEGCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6923	69.23%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8186	81.86%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8588	85.88%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5489	54.89%
P-glycoprotein inhibitior	-	0.8361	83.61%
P-glycoprotein substrate	-	0.9263	92.63%
CYP3A4 substrate	+	0.5337	53.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.7995	79.95%
CYP2C19 inhibition	-	0.7244	72.44%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.7108	71.08%
CYP2C8 inhibition	-	0.8563	85.63%
CYP inhibitory promiscuity	-	0.7087	70.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.7053	70.53%
Eye corrosion	-	0.8388	83.88%
Eye irritation	+	0.5732	57.32%
Skin irritation	-	0.6869	68.69%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7139	71.39%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5575	55.75%
skin sensitisation	-	0.8397	83.97%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6556	65.56%
Acute Oral Toxicity (c)	III	0.8614	86.14%
Estrogen receptor binding	-	0.5242	52.42%
Androgen receptor binding	-	0.9128	91.28%
Thyroid receptor binding	+	0.5598	55.98%
Glucocorticoid receptor binding	+	0.5923	59.23%
Aromatase binding	-	0.7075	70.75%
PPAR gamma	+	0.5554	55.54%
Honey bee toxicity	-	0.9380	93.80%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5974	59.74%
Fish aquatic toxicity	+	0.9088	90.88%

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	94.45%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.78%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	88.53%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	86.04%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.87%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%

Plants that contains it

• Diospyros maritima

Cross-Links

• PubChem: 12092513
• LOTUS: LTS0242532
• wikiData: Q105270262