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

Details

• Internal ID: 2c7bc358-5dab-4a27-a107-84d27c59d731
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [6-(4-hydroxy-4-methylcyclohex-2-en-1-yl)-2,2,6-trimethyloxan-3-yl] acetate
• InChI: InChI=1S/C17H28O4/c1-12(18)20-14-8-11-17(5,21-15(14,2)3)13-6-9-16(4,19)10-7-13/h6,9,13-14,19H,7-8,10-11H2,1-5H3
• InChI Key: WJWZGGQNMPMICF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.98
• 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	+	0.9773	97.73%
Caco-2	+	0.6721	67.21%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8531	85.31%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.8940	89.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5298	52.98%
P-glycoprotein inhibitior	-	0.6493	64.93%
P-glycoprotein substrate	-	0.9107	91.07%
CYP3A4 substrate	+	0.6383	63.83%
CYP2C9 substrate	-	0.8251	82.51%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.7919	79.19%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.8797	87.97%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.9356	93.56%
CYP2C8 inhibition	-	0.7301	73.01%
CYP inhibitory promiscuity	-	0.9655	96.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.7030	70.30%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8609	86.09%
Skin irritation	-	0.5886	58.86%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.6666	66.66%
Human Ether-a-go-go-Related Gene inhibition	-	0.5515	55.15%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6010	60.10%
skin sensitisation	-	0.7632	76.32%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7862	78.62%
Acute Oral Toxicity (c)	III	0.5024	50.24%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	-	0.7724	77.24%
Thyroid receptor binding	+	0.6491	64.91%
Glucocorticoid receptor binding	+	0.7278	72.78%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5323	53.23%
Honey bee toxicity	-	0.8287	82.87%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9735	97.35%

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	96.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.82%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.56%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.31%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.59%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.65%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.53%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.24%	96.77%

Plants that contains it

• Artemisia lucentica

Cross-Links

• PubChem: 162878904
• LOTUS: LTS0011279
• wikiData: Q105307103