(1R,3R,4R,5R,7S)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol

Details

• Internal ID: 0f53f2de-8be6-4e45-85b9-d097ea90d3de
• Taxonomy: Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines
• IUPAC Name: (1R,3R,4R,5R,7S)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol
• SMILES (Canonical): CN1C2CC3CC1C(C2O)O3
• SMILES (Isomeric): CN1[C@@H]2C[C@@H]3C[C@H]1[C@H]([C@@H]2O)O3
• InChI: InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
• InChI Key: MEGPURSNXMUDAE-JAJWTYFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃NO₂
• Molecular Weight: 155.19 g/mol
• Exact Mass: 155.094628657 g/mol
• Topological Polar Surface Area (TPSA): 32.70 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	96.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.74%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.99%	98.46%
CHEMBL4040	P28482	MAP kinase ERK2	84.81%	83.82%
CHEMBL2581	P07339	Cathepsin D	83.38%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.41%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.23%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.01%	97.09%

Plants that contains it

• Datura innoxia

Cross-Links

• PubChem: 25749301
• LOTUS: LTS0113272
• wikiData: Q105162225