gamma-Terpinyl acetate

Details

• Internal ID: d56c2bb0-c4d0-46c8-8508-49ad9a39f945
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1-methyl-4-propan-2-ylidenecyclohexyl) acetate
• SMILES (Canonical): CC(=C1CCC(CC1)(C)OC(=O)C)C
• SMILES (Isomeric): CC(=C1CCC(CC1)(C)OC(=O)C)C
• InChI: InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3
• InChI Key: ZKKBZSOYCMSYRW-UHFFFAOYSA-N
• Popularity: 1 reference 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): 3.22
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 10235-63-9
• 1-Methyl-4-(1-methylethylidene)cyclohexyl acetate
• 1-Acetoxy-p-menth-4(8)-ene
• (1-methyl-4-propan-2-ylidenecyclohexyl) acetate
• Cyclohexanol, 1-methyl-4-(1-methylethylidene)-, acetate
• p-Menth-4(8)-en-1-ol, acetate
• .gamma.-Terpinyl acetate
• .gamma.-Terpineol acetate
• UNII-9W5WSA0D5Q
• 9W5WSA0D5Q
• Cyclohexanol, 1-methyl-4-(1-methylethylidene)-, 1-acetate
• EINECS 233-564-3
• g-Terpinyl acetate
• p-Menth-4-en-1-yl acetate
• DTXSID1051515
• SCHEMBL16177472
• CHEBI:32346
• ZKKBZSOYCMSYRW-UHFFFAOYSA-N
• AKOS015841031
• LMPR0102090047
• FEMA NO. 3047, .GAMMA.-
• Q27114893
• 1 - methyl - 4 - (1 - methylethylidene)cyclohexyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9376	93.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7792	77.92%
OATP2B1 inhibitior	-	0.8407	84.07%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8515	85.15%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.9766	97.66%
CYP3A4 substrate	-	0.5090	50.90%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8921	89.21%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.5290	52.90%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	-	0.9545	95.45%
CYP inhibitory promiscuity	-	0.9131	91.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7871	78.71%
Carcinogenicity (trinary)	Warning	0.4891	48.91%
Eye corrosion	-	0.8761	87.61%
Eye irritation	+	0.9655	96.55%
Skin irritation	+	0.6763	67.63%
Skin corrosion	-	0.9957	99.57%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4741	47.41%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6170	61.70%
skin sensitisation	+	0.9031	90.31%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.4950	49.50%
Acute Oral Toxicity (c)	III	0.7741	77.41%
Estrogen receptor binding	-	0.8853	88.53%
Androgen receptor binding	-	0.6908	69.08%
Thyroid receptor binding	-	0.7528	75.28%
Glucocorticoid receptor binding	-	0.8702	87.02%
Aromatase binding	-	0.7944	79.44%
PPAR gamma	-	0.8763	87.63%
Honey bee toxicity	-	0.9336	93.36%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.9838	98.38%

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	96.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.88%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.81%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.34%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.99%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.01%	91.19%

Plants that contains it

• Wurfbainia neoaurantiaca

Cross-Links

• PubChem: 82480
• NPASS: NPC254110