[6-(2-Oxobutyl)-2-pentyloxan-3-yl] acetate

Details

• Internal ID: 3b149795-eff7-47ff-ad87-53445a4c138e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: [6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate
• InChI: InChI=1S/C16H28O4/c1-4-6-7-8-15-16(19-12(3)17)10-9-14(20-15)11-13(18)5-2/h14-16H,4-11H2,1-3H3
• InChI Key: OPMGIAKURQCVHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₄
• Molecular Weight: 284.39 g/mol
• Exact Mass: 284.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9416	94.16%
Caco-2	+	0.8656	86.56%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7405	74.05%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5652	56.52%
P-glycoprotein inhibitior	-	0.7248	72.48%
P-glycoprotein substrate	-	0.7428	74.28%
CYP3A4 substrate	+	0.5846	58.46%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.8479	84.79%
CYP2C9 inhibition	-	0.9370	93.70%
CYP2C19 inhibition	-	0.5361	53.61%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.8339	83.39%
CYP2C8 inhibition	-	0.6575	65.75%
CYP inhibitory promiscuity	-	0.9367	93.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6921	69.21%
Eye corrosion	-	0.9442	94.42%
Eye irritation	-	0.4909	49.09%
Skin irritation	-	0.7361	73.61%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.6815	68.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.3900	39.00%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5241	52.41%
skin sensitisation	-	0.9201	92.01%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6556	65.56%
Acute Oral Toxicity (c)	III	0.7578	75.78%
Estrogen receptor binding	-	0.5251	52.51%
Androgen receptor binding	-	0.6150	61.50%
Thyroid receptor binding	-	0.5199	51.99%
Glucocorticoid receptor binding	-	0.5630	56.30%
Aromatase binding	-	0.8603	86.03%
PPAR gamma	-	0.6041	60.41%
Honey bee toxicity	-	0.9479	94.79%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5424	54.24%
Fish aquatic toxicity	+	0.9501	95.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.56%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.68%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.86%	95.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.72%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.32%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.78%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.85%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.07%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.01%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.95%	91.19%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.00%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76460539
• LOTUS: LTS0264612
• wikiData: Q104193595