(4,6,6,10-Tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl) acetate

Details

• Internal ID: fae6b6e4-d01c-46fe-807c-9d4fa934ab4c
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl) acetate
• InChI: InChI=1S/C16H22O4/c1-8-6-10(19-9(2)17)12-13-11(8)14(18)20-16(13,5)7-15(12,3)4/h8,10,12H,6-7H2,1-5H3
• InChI Key: OMZUEHMZFLBHNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.6914	69.14%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.8894	88.94%
OATP1B3 inhibitior	+	0.8796	87.96%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8587	85.87%
P-glycoprotein inhibitior	-	0.8383	83.83%
P-glycoprotein substrate	-	0.8346	83.46%
CYP3A4 substrate	+	0.6247	62.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9122	91.22%
CYP3A4 inhibition	-	0.8365	83.65%
CYP2C9 inhibition	-	0.7816	78.16%
CYP2C19 inhibition	-	0.7908	79.08%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.8196	81.96%
CYP2C8 inhibition	-	0.7556	75.56%
CYP inhibitory promiscuity	-	0.7912	79.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8579	85.79%
Carcinogenicity (trinary)	Non-required	0.4902	49.02%
Eye corrosion	-	0.9575	95.75%
Eye irritation	-	0.7467	74.67%
Skin irritation	-	0.6859	68.59%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4766	47.66%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	+	0.5066	50.66%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.8428	84.28%
Acute Oral Toxicity (c)	III	0.7085	70.85%
Estrogen receptor binding	+	0.6331	63.31%
Androgen receptor binding	+	0.6080	60.80%
Thyroid receptor binding	+	0.5132	51.32%
Glucocorticoid receptor binding	-	0.5795	57.95%
Aromatase binding	-	0.7535	75.35%
PPAR gamma	-	0.5773	57.73%
Honey bee toxicity	-	0.6934	69.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9798	97.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.12%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.81%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.12%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.01%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.22%	92.94%
CHEMBL4208	P20618	Proteasome component C5	80.47%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22297535
• LOTUS: LTS0145564
• wikiData: Q104193530