[6-(2-Hydroxy-4-methylcyclohex-3-en-1-yl)-2,2-dimethyloxan-3-yl] acetate

Details

• Internal ID: ce4e6d78-4494-40bd-a9bd-4b4d4e85c6f3
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [6-(2-hydroxy-4-methylcyclohex-3-en-1-yl)-2,2-dimethyloxan-3-yl] acetate
• InChI: InChI=1S/C16H26O4/c1-10-5-6-12(13(18)9-10)14-7-8-15(19-11(2)17)16(3,4)20-14/h9,12-15,18H,5-8H2,1-4H3
• InChI Key: DLVKQKPFILNVPL-UHFFFAOYSA-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): 55.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9627	96.27%
Caco-2	+	0.6866	68.66%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8672	86.72%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9231	92.31%
OATP1B3 inhibitior	-	0.2332	23.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8301	83.01%
P-glycoprotein inhibitior	-	0.6312	63.12%
P-glycoprotein substrate	-	0.8937	89.37%
CYP3A4 substrate	+	0.6416	64.16%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.8981	89.81%
CYP2C9 inhibition	-	0.7923	79.23%
CYP2C19 inhibition	-	0.6684	66.84%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.8177	81.77%
CYP2C8 inhibition	-	0.5781	57.81%
CYP inhibitory promiscuity	-	0.8683	86.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.6491	64.91%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9369	93.69%
Skin irritation	-	0.5649	56.49%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4085	40.85%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7618	76.18%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6151	61.51%
Acute Oral Toxicity (c)	III	0.4670	46.70%
Estrogen receptor binding	+	0.6743	67.43%
Androgen receptor binding	-	0.5134	51.34%
Thyroid receptor binding	-	0.5476	54.76%
Glucocorticoid receptor binding	+	0.6144	61.44%
Aromatase binding	-	0.6785	67.85%
PPAR gamma	-	0.6204	62.04%
Honey bee toxicity	-	0.7515	75.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9871	98.71%

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	97.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.58%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.76%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.27%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL5028	O14672	ADAM10	81.38%	97.50%
CHEMBL2581	P07339	Cathepsin D	80.48%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.48%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.21%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162929289
• LOTUS: LTS0032634
• wikiData: Q104984734