Aphyllidine

Details

• Internal ID: be44f8e9-1911-42a7-8235-6d17d3e57eb3
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids
• IUPAC Name: (1S,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-8-one
• SMILES (Canonical): C1CCN2CC3CC(C2C1)C(=O)N4C3=CCCC4
• SMILES (Isomeric): C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4
• InChI: InChI=1S/C15H22N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h5,11-12,14H,1-4,6-10H2/t11-,12+,14-/m0/s1
• InChI Key: UAAWNTMXVSONPU-SCRDCRAPSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O
• Molecular Weight: 246.35 g/mol
• Exact Mass: 246.173213330 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.40

Synonyms

• 643-32-3
• AKOS000277941
• 7,14-Methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-6-one, 3,4,7,7a,8,9,10,11,13,14-decahydro-, (7R-(7alpha,7abeta,14alpha))-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.00%	97.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	93.47%	91.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.90%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.08%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.57%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	85.02%	92.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.65%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.49%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.77%	90.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.35%	90.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.16%	83.57%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.22%	82.69%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.92%	99.29%

Plants that contains it

• Anabasis aphylla
• Castilleja sulphurea
• Lupinus argenteus
• Lupinus hintonii
• Lupinus latifolius
• Lupinus mexicanus

Cross-Links

• PubChem: 12306738
• LOTUS: LTS0204816
• wikiData: Q104252884