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

Details

• Internal ID: c74bceea-df6d-4bf3-85c0-6f40c75543bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate
• InChI: InChI=1S/C15H22O6/c1-8(2)12-11(18)6-10(7-17)13(19)14(12)21-15(20)9(3)4-5-16/h4,6,8,11-12,14,16-18H,5,7H2,1-3H3/t11-,12-,14+/m1/s1
• InChI Key: SESWACBWBDFSTG-BZPMIXESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.70

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
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.10%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.71%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.61%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.61%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.16%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	80.01%	91.19%

Plants that contains it

• Sphaeranthus ukambensis

Cross-Links

• PubChem: 162994779
• LOTUS: LTS0078730
• wikiData: Q105251482