1-(1,3-Dimethyl-2-oxabicyclo[2.2.2]octan-3-yl)-4-methylpent-3-en-2-one

Details

• Internal ID: b58f8c49-ccc9-4d88-b02a-09031bc3117d
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 1-(1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl)-4-methylpent-3-en-2-one
• InChI: InChI=1S/C15H24O2/c1-11(2)9-13(16)10-15(4)12-5-7-14(3,17-15)8-6-12/h9,12H,5-8,10H2,1-4H3
• InChI Key: DTLTZCCHHHRSOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8772	87.72%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4080	40.80%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7627	76.27%
P-glycoprotein inhibitior	-	0.9248	92.48%
P-glycoprotein substrate	-	0.9425	94.25%
CYP3A4 substrate	+	0.5414	54.14%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8745	87.45%
CYP2C9 inhibition	-	0.6993	69.93%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.6285	62.85%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.7423	74.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5939	59.39%
Eye corrosion	-	0.9619	96.19%
Eye irritation	+	0.5289	52.89%
Skin irritation	-	0.5857	58.57%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5453	54.53%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5741	57.41%
skin sensitisation	+	0.6338	63.38%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5615	56.15%
Acute Oral Toxicity (c)	III	0.7625	76.25%
Estrogen receptor binding	-	0.5359	53.59%
Androgen receptor binding	-	0.6770	67.70%
Thyroid receptor binding	-	0.5984	59.84%
Glucocorticoid receptor binding	-	0.4885	48.85%
Aromatase binding	-	0.6450	64.50%
PPAR gamma	-	0.6306	63.06%
Honey bee toxicity	-	0.9382	93.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9369	93.69%

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	96.07%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.68%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.38%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.63%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.75%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.51%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.38%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.66%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.30%	91.07%

Plants that contains it

• Asarum curvistigma

Cross-Links

• PubChem: 12115338
• LOTUS: LTS0046341
• wikiData: Q104988865