(1S,3S,5R,6R)-8-methyl-8-azabicyclo[3.2.1]octane-3,6-diol

Details

• Internal ID: d7b1261c-76f3-414e-acbe-e46e1d3fe037
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: (1S,3S,5R,6R)-8-methyl-8-azabicyclo[3.2.1]octane-3,6-diol
• SMILES (Canonical): CN1C2CC(CC1C(C2)O)O
• SMILES (Isomeric): CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](C2)O)O
• InChI: InChI=1S/C8H15NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5-8,10-11H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
• InChI Key: QWVUOVZJBNQSNS-RULNZFCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₂
• Molecular Weight: 157.21 g/mol
• Exact Mass: 157.110278721 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: -0.20

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	92.96%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.78%	97.21%
CHEMBL238	Q01959	Dopamine transporter	86.56%	95.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	81.03%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.48%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.35%	96.95%

Plants that contains it

• Datura innoxia

Cross-Links

• PubChem: 162935819
• LOTUS: LTS0134089
• wikiData: Q105229422