[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate

Details

• Internal ID: 3e13cb55-333c-4c76-8039-13274612c28c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
• SMILES (Canonical): CC1CCC(=C(C1(C)C)COC(=O)C)C
• SMILES (Isomeric): C[C@@H]1CCC(=C(C1(C)C)COC(=O)C)C
• InChI: InChI=1S/C13H22O2/c1-9-6-7-10(2)13(4,5)12(9)8-15-11(3)14/h10H,6-8H2,1-5H3/t10-/m1/s1
• InChI Key: VTGRGCQCXYJPDC-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

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	96.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.59%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.61%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.16%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.13%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.05%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 163035424
• LOTUS: LTS0202065
• wikiData: Q105292725