[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 56f603bd-7d78-4e90-9d82-603565ee3719
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C=C(C(=O)C(C1C(C)C)O)COC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C=C(C(=O)[C@@H]([C@H]1C(C)C)O)COC(=O)C
• InChI: InChI=1S/C17H24O6/c1-6-10(4)17(21)23-13-7-12(8-22-11(5)18)15(19)16(20)14(13)9(2)3/h6-7,9,13-14,16,20H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1
• InChI Key: UOJDYMLVAJQOPR-KOPIJTNESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.90

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	96.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.20%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.68%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.61%	91.19%

Plants that contains it

• Sphaeranthus suaveolens

Cross-Links

• PubChem: 14589116
• LOTUS: LTS0048356
• wikiData: Q105276402