2,6,6-Trimethylcyclohexenemethyl acetate

Details

• Internal ID: 01b46022-5238-4e94-a94a-c5a51affe5e7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (2,6,6-trimethylcyclohexen-1-yl)methyl acetate
• SMILES (Canonical): CC1=C(C(CCC1)(C)C)COC(=O)C
• SMILES (Isomeric): CC1=C(C(CCC1)(C)C)COC(=O)C
• InChI: InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h5-8H2,1-4H3
• InChI Key: FTIUTTJEFHWCSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• .alpha.-Cyclogeraniol, acetate
• EINECS 301-386-6
• 94020-91-4
• 68406-89-3
• EINECS 270-056-0
• AI3-37229
• 2,6,6-Trimethylcyclohex-1-ene-1-methyl acetate
• DTXSID60240223
• NS00039888
• 1-Cyclohexene-1-methanol, 2,6,6-trimethyl-, acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9207	92.07%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7081	70.81%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	-	0.4609	46.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7743	77.43%
P-glycoprotein inhibitior	-	0.9589	95.89%
P-glycoprotein substrate	-	0.9661	96.61%
CYP3A4 substrate	+	0.5091	50.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.7727	77.27%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.7653	76.53%
CYP2C8 inhibition	-	0.8745	87.45%
CYP inhibitory promiscuity	-	0.6127	61.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Warning	0.5493	54.93%
Eye corrosion	-	0.9331	93.31%
Eye irritation	+	0.9619	96.19%
Skin irritation	+	0.5710	57.10%
Skin corrosion	-	0.9955	99.55%
Ames mutagenesis	-	0.7837	78.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7510	75.10%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5778	57.78%
skin sensitisation	+	0.7246	72.46%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6467	64.67%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	-	0.8833	88.33%
Androgen receptor binding	-	0.6581	65.81%
Thyroid receptor binding	-	0.8224	82.24%
Glucocorticoid receptor binding	-	0.8513	85.13%
Aromatase binding	-	0.8365	83.65%
PPAR gamma	-	0.8988	89.88%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	86.84%	89.63%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.29%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.98%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.75%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 524247
• NPASS: NPC40030