methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate

Details

• Internal ID: 990fa68d-a937-49e4-a4cd-0a0def8bdfe3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
• SMILES (Canonical): CC1=CC(=O)CC(C1CC(=O)OC)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@H]1CC(=O)OC)(C)C
• InChI: InChI=1S/C12H18O3/c1-8-5-9(13)7-12(2,3)10(8)6-11(14)15-4/h5,10H,6-7H2,1-4H3/t10-/m0/s1
• InChI Key: YBYNSVNTTWVJSX-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6309	63.09%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8814	88.14%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	+	0.6400	64.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7004	70.04%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.7471	74.71%
CYP3A4 substrate	+	0.5579	55.79%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.9107	91.07%
CYP3A4 inhibition	-	0.7340	73.40%
CYP2C9 inhibition	-	0.8618	86.18%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.9162	91.62%
CYP2C8 inhibition	-	0.8670	86.70%
CYP inhibitory promiscuity	-	0.8320	83.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6344	63.44%
Carcinogenicity (trinary)	Non-required	0.5084	50.84%
Eye corrosion	-	0.9642	96.42%
Eye irritation	+	0.7641	76.41%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.9922	99.22%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5230	52.30%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	+	0.7084	70.84%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5066	50.66%
Acute Oral Toxicity (c)	III	0.6639	66.39%
Estrogen receptor binding	-	0.9305	93.05%
Androgen receptor binding	-	0.7308	73.08%
Thyroid receptor binding	-	0.9174	91.74%
Glucocorticoid receptor binding	-	0.8850	88.50%
Aromatase binding	-	0.9294	92.94%
PPAR gamma	-	0.8742	87.42%
Honey bee toxicity	-	0.9439	94.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	95.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.11%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.29%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.85%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.51%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.40%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162907503
• LOTUS: LTS0164924
• wikiData: Q105346120