[(1R,3R,5S,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-4-hydroxy-3-methylbut-2-enoate

Details

• Internal ID: e2713514-635c-49ec-a709-9f5acd95f7f9
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,3R,5S,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-4-hydroxy-3-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C=C(C)CO
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2C)OC(=O)/C=C(\C)/CO
• InChI: InChI=1S/C18H27NO5/c1-5-12(3)18(22)24-16-8-13-7-14(9-15(16)19(13)4)23-17(21)6-11(2)10-20/h5-6,13-16,20H,7-10H2,1-4H3/b11-6+,12-5-/t13-,14-,15+,16-/m1/s1
• InChI Key: BQBJPUJMIOEUKT-XRJVJNJHSA-N
• Popularity: 0 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	98.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.26%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.83%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.62%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.18%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.81%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.08%	97.29%

Plants that contains it

• Schizanthus tricolor

Cross-Links

• PubChem: 50994147
• LOTUS: LTS0209299
• wikiData: Q104944251