Cuscohygrine

Details

• Internal ID: dfba64ef-85b7-4211-9c5c-8d3993cf879c
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
• SMILES (Canonical): CN1CCCC1CC(=O)CC2CCCN2C
• SMILES (Isomeric): CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C
• InChI: InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
• InChI Key: ZEBIACKKLGVLFZ-TXEJJXNPSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄N₂O
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.188863393 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.00

Synonyms

• 454-14-8
• meso-Cuscohygrine
• (R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
• 1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one
• Cuskhygrine
• UNII-93FJ3823VL
• 93FJ3823VL
• 2-Propanone, 1,3-bis(1-methyl-2-pyrrolidinyl)-, (R*,S*)-
• 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
• Bellaradin
• Bellaradine
• 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone
• 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
• Cuskhygrin
• C13-H24-N2-O
• CUSCOHYGRINE [MI]
• CUSCOHYGRINE, MESO-
• CUSCOHYGRINE [WHO-DD]
• SCHEMBL336171
• CHEBI:27920
• DTXSID70894079
• rel-1-[(2R)-1-Methyl-2-pyrrolidinyl]-3-[(2S)-1-methyl-2-pyrrolidinyl]-2-propanone
• 1,3-bis(1-methylpyrrolidin-2-yl)acetone
• J-520125
• Q3007886
• 2-PROPANONE, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-3-((2S)-1-METHYL-2-PYRROLIDINYL)-, REL-

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	97.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.31%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.97%	99.18%
CHEMBL4072	P07858	Cathepsin B	84.99%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.15%	95.56%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.49%	98.46%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.54%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.50%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.48%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.41%	90.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.27%	98.33%

Plants that contains it

• Argyreia mollis
• Atropa belladonna
• Brugmansia arborea
• Calystegia sepium
• Convolvulus arvensis
• Convolvulus erinaceus
• Datura innoxia
• Datura stramonium
• Duboisia myoporoides
• Erythroxylum cataractarum
• Erythroxylum coca
• Erythroxylum hypericifolium
• Erythroxylum monogynum
• Hyoscyamus albus
• Mandragora officinarum
• Physalis peruviana
• Scopolia carniolica
• Withania somnifera

Cross-Links

• PubChem: 1201543
• NPASS: NPC117056
• LOTUS: LTS0040983
• wikiData: Q3007886