(6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbut-2-enoate

Details

• Internal ID: 22465829-6592-44c6-9a52-3ece1149b3d3
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
• InChI: InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3
• InChI Key: YZFJTFVPCWEPND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₄
• Molecular Weight: 255.31 g/mol
• Exact Mass: 255.14705815 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	98.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.99%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.30%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.68%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.45%	95.69%

Plants that contains it

• Brugmansia sanguinea
• Datura ferox
• Datura innoxia
• Datura metel

Cross-Links

• PubChem: 4486823
• LOTUS: LTS0207605
• wikiData: Q105369183