(1S-cis)-2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl acetate

Details

• Internal ID: ddd07660-ef86-4635-a8b5-ca939c720b4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
• SMILES (Canonical): CC1=CCC(CC1OC(=O)C)C(=C)C
• SMILES (Isomeric): CC1=CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C
• InChI: InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m0/s1
• InChI Key: YTHRBOFHFYZBRJ-RYUDHWBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

Synonyms

• 76704-28-4
• XG4Z2952GE
• UNII-XG4Z2952GE
• 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-cis)-
• (1S-cis)-2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl acetate
• EINECS 278-527-2
• (-)-cis-Carvyl Acetate
• 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate #
• p-Mentha-6,8-dien-2-ol, acetate, (2R,4R)-(-)-
• (1S,5S)-carvyl acetate
• (+)-CIS-CARVYL ACETATE
• SCHEMBL20485658
• YTHRBOFHFYZBRJ-RYUDHWBXSA-N
• P-Mentha-6,8-dien-2-ol acetate
• 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S-cis)-
• p-Mentha-6,8-dien-2-ol, acetate, cis-L-
• Q27293827
• 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S,5S)-
• 2-CYCLOHEXEN-1-OL, 2-METHYL-5-(1-METHYLETHENYL)-, 1-ACETATE, (1S,5S)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.87%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.66%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.25%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.90%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.91%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.42%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.43%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	80.44%	83.82%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 81544
• LOTUS: LTS0169943
• wikiData: Q27293827