13,14-Didehydrosophoridine

Details

• Internal ID: 1563b603-8ad0-4e37-901e-8046cadf3aeb
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Matrine alkaloids
• IUPAC Name: (1S,2R,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
• SMILES (Canonical): C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4
• SMILES (Isomeric): C1C[C@@H]2CN3[C@H](CC=CC3=O)[C@H]4[C@H]2N(C1)CCC4
• InChI: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13-,15+/m1/s1
• InChI Key: AAGFPTSOPGCENQ-COMQUAJESA-N
• Popularity: 1 reference 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: 1.70

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
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.87%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	86.16%	80.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.79%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.94%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.77%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.41%	93.04%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.80%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.10%	91.43%

Plants that contains it

• Sophora alopecuroides

Cross-Links

• PubChem: 7605281
• LOTUS: LTS0179336
• wikiData: Q104907904