Granatonine

Details

• Internal ID: 7f01e113-e5e1-48fc-8fa6-995860a10df8
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinones
• IUPAC Name: (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
• SMILES (Canonical): CN1C2CCCC1CC(=O)C2
• SMILES (Isomeric): CN1[C@@H]2CCC[C@H]1CC(=O)C2
• InChI: InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+
• InChI Key: RHWSKVCZXBAWLZ-OCAPTIKFSA-N
• Popularity: 92 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅NO
• Molecular Weight: 153.22 g/mol
• Exact Mass: 153.115364102 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 0.70

Synonyms

• USN3FV3Z9X
• Granatonine
• CHEBI:8607
• 28861-13-4
• N-Methylgranatonine
• UNII-USN3FV3Z9X
• Granatanone
• MFCD00078161
• NSC-116056
• .OMEGA.-PELLETIERINE
• MLS002695916
• PSEUDOPELLETIERINE [MI]
• (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
• CHEMBL1329064
• SCHEMBL13908059
• RHWSKVCZXBAWLZ-OCAPTIKFSA-N
• AKOS006345936
• Pseudopelletierine, >=98.0% (GC)
• NCGC00016671-01
• BP-12522
• SMR001562106
• CAS-6164-62-1
• rac-(1r,5s)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4040	P28482	MAP kinase ERK2	15848.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.09%	97.09%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.91%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.91%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.75%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.01%	95.89%

Plants that contains it

• Aglaia elaeagnoidea
• Aristolochia littoralis
• Astragalus gummifer
• Cardiospermum halicacabum
• Centaurea nigrescens
• Cirsium japonicum
• Coreopsis fasciculata
• Crepis foetida
• Crinum viviparum
• Cuphea carthagenensis
• Dioscoreophyllum cumminsii
• Dorstenia lindeniana
• Erigeron canadensis
• Euphorbia segetalis
• Garcinia celebica
• Ozoroa insignis
• Papaver somniferum
• Parastrephia lepidophylla
• Penstemon secundiflorus
• Phedimus kamtschaticus
• Phlogacanthus thyrsiformis
• Phytolacca acinosa
• Piper arboreum
• Pouzolzia occidentalis
• Punica granatum
• Ruta microcarpa
• Selinum carvifolium
• Sidastrum multiflorum
• Syncolostemon parviflorus
• Thuja plicata
• Triglochin maritima
• Urtica triangularis
• Zanthoxylum schreberi

Cross-Links

• PubChem: 6602484
• NPASS: NPC248956
• ChEMBL: CHEMBL1329064
• LOTUS: LTS0157148
• wikiData: Q105236666