Cyclogeranyl acetate

Details

• Internal ID: d187b977-faf9-4f21-a14f-dbb2b59885bb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (2,6,6-trimethylcyclohex-2-en-1-yl)methyl acetate
• InChI: InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h6,11H,5,7-8H2,1-4H3
• InChI Key: OGVKVTLZVLENPM-UHFFFAOYSA-N
• Popularity: 4 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: 2.70
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• alpha-Cyclogeranyl acetate
• 69842-11-1
• H13898P96E
• 2-Cyclohexene-1-methanol, 2,6,6-trimethyl-, acetate
• 2-Cyclohexene-1-methanol, 2,6,6-trimethyl-, 1-acetate
• DTXSID001019981
• .ALPHA.-CYCLOGERANYL ACETATE
• (2,6,6-trimethylcyclohex-2-en-1-yl)methyl acetate
• RefChem:580311
• DTXCID201477838
• UNII-H13898P96E
• .alpha.-Cyclogeraniol acetate
• SCHEMBL30384431
• NS00124033
• Q27279461
• (2,6,6-Trimethyl-2-cyclohexen-1-yl)methyl acetate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7497	74.97%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7081	70.81%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	-	0.4609	46.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8632	86.32%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.9117	91.17%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
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	-	0.7903	79.03%
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	+	0.9409	94.09%
Skin irritation	+	0.5710	57.10%
Skin corrosion	-	0.9955	99.55%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6023	60.23%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5639	56.39%
skin sensitisation	+	0.7246	72.46%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6457	64.57%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	-	0.8506	85.06%
Androgen receptor binding	-	0.8118	81.18%
Thyroid receptor binding	-	0.8796	87.96%
Glucocorticoid receptor binding	-	0.7690	76.90%
Aromatase binding	-	0.8731	87.31%
PPAR gamma	-	0.8560	85.60%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7205	72.05%
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	97.82%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.43%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.25%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.63%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.31%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.48%	86.33%
CHEMBL5028	O14672	ADAM10	82.73%	97.50%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 539249
• NPASS: NPC57069