[(1S,4R,5S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-yl] acetate

Details

• Internal ID: a3603cb9-0bb6-4a8f-bb96-2188a3536d02
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(1S,4R,5S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-yl] acetate
• InChI: InChI=1S/C12H20O3/c1-8(13)14-10-7-12(4)6-5-9(10)11(2,3)15-12/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1
• InChI Key: LUYHJKNQBUWCNY-SCVCMEIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• 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	+	0.9832	98.32%
Caco-2	+	0.7164	71.64%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6866	68.66%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9510	95.10%
P-glycoprotein inhibitior	-	0.9360	93.60%
P-glycoprotein substrate	-	0.9517	95.17%
CYP3A4 substrate	+	0.6456	64.56%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.6488	64.88%
CYP2C19 inhibition	-	0.5343	53.43%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.8692	86.92%
CYP2C8 inhibition	-	0.9112	91.12%
CYP inhibitory promiscuity	-	0.9744	97.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9333	93.33%
Eye irritation	+	0.7047	70.47%
Skin irritation	-	0.6178	61.78%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7134	71.34%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5464	54.64%
skin sensitisation	-	0.6908	69.08%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6508	65.08%
Acute Oral Toxicity (c)	III	0.7099	70.99%
Estrogen receptor binding	-	0.6404	64.04%
Androgen receptor binding	-	0.7698	76.98%
Thyroid receptor binding	-	0.6392	63.92%
Glucocorticoid receptor binding	-	0.7677	76.77%
Aromatase binding	-	0.8202	82.02%
PPAR gamma	-	0.8259	82.59%
Honey bee toxicity	-	0.7673	76.73%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9234	92.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.88%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.71%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.96%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.61%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.94%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.44%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	81.43%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.12%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%

Plants that contains it

• Alpinia galanga

Cross-Links

• PubChem: 15385368
• LOTUS: LTS0250535
• wikiData: Q105157694