[(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate

Details

• Internal ID: dc5b6d4c-05ca-4204-aef3-65cd3f5a0842
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2S)-4-methyl-5-oxo-2H-furan-2-yl] undecanoate
• InChI: InChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-11-14(17)19-15-12-13(2)16(18)20-15/h12,15H,3-11H2,1-2H3/t15-/m0/s1
• InChI Key: OQHUJYJYEVSCMX-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 4
• 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	+	0.9893	98.93%
Caco-2	+	0.6909	69.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6701	67.01%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4566	45.66%
P-glycoprotein inhibitior	-	0.7007	70.07%
P-glycoprotein substrate	-	0.8708	87.08%
CYP3A4 substrate	-	0.5111	51.11%
CYP2C9 substrate	-	0.8150	81.50%
CYP2D6 substrate	-	0.9076	90.76%
CYP3A4 inhibition	-	0.7900	79.00%
CYP2C9 inhibition	-	0.8421	84.21%
CYP2C19 inhibition	-	0.5913	59.13%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.5961	59.61%
CYP2C8 inhibition	-	0.8227	82.27%
CYP inhibitory promiscuity	-	0.7425	74.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9114	91.14%
Eye irritation	+	0.6927	69.27%
Skin irritation	+	0.5444	54.44%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5284	52.84%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6012	60.12%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.6670	66.70%
Estrogen receptor binding	-	0.6991	69.91%
Androgen receptor binding	-	0.7457	74.57%
Thyroid receptor binding	+	0.5294	52.94%
Glucocorticoid receptor binding	-	0.7198	71.98%
Aromatase binding	-	0.8162	81.62%
PPAR gamma	-	0.5419	54.19%
Honey bee toxicity	-	0.9734	97.34%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7259	72.59%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.86%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.78%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.62%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.36%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.74%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.54%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	85.49%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.05%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.89%	93.56%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 163059918
• LOTUS: LTS0215826
• wikiData: Q105196825