[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate

Details

• Internal ID: b08f02c6-2c2b-4d63-808c-d3654530e5e1
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/t12-,13+,14-,15+,16+/m0/s1
• InChI Key: FRQMNJFBOJQRAQ-ZVDSWSACSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₅
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.18892296 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 2.30

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	98.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.40%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.04%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.04%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.71%	97.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.14%	97.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.11%	96.95%

Plants that contains it

• Brugmansia sanguinea

Cross-Links

• PubChem: 162996034
• LOTUS: LTS0124439
• wikiData: Q105000372