[7-hydroxy-6-(hydroxymethyl)-6-azabicyclo[3.1.1]heptan-3-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 9d2dbaff-6085-4f29-a009-9ced56b99c32
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [7-hydroxy-6-(hydroxymethyl)-6-azabicyclo[3.1.1]heptan-3-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(C(C1)N2CO)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC1CC2C(C(C1)N2CO)O
• InChI: InChI=1S/C12H19NO4/c1-3-7(2)12(16)17-8-4-9-11(15)10(5-8)13(9)6-14/h3,8-11,14-15H,4-6H2,1-2H3/b7-3+
• InChI Key: WTNSOAMJOANJTH-XVNBXDOJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₄
• Molecular Weight: 241.28 g/mol
• Exact Mass: 241.13140809 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.60

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	98.15%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.88%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.32%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.76%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.66%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.49%	97.21%
CHEMBL2581	P07339	Cathepsin D	85.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.69%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.80%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.74%	94.33%

Plants that contains it

• Datura stramonium
• Goniothalamus amuyon
• Goniothalamus dolichocarpus
• Goniothalamus sesquipedalis

Cross-Links

• PubChem: 91750071
• LOTUS: LTS0102134
• wikiData: Q105011985