Cuskhygrine

Details

• Internal ID: a1a967fd-a1e9-4c50-bba4-8c85672156c5
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one
• SMILES (Canonical): CN1CCCC1CC(=O)CC2CCCN2C
• SMILES (Isomeric): CN1CCCC1CC(=O)CC2CCCN2C
• 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
• InChI Key: ZEBIACKKLGVLFZ-UHFFFAOYSA-N
• Popularity: 1 reference 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
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Bellaradin
• Bellaradine
• Hellaradine
• C13-H24-N2-O
• 1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one
• SCHEMBL336170
• rel-1-[(2R)-1-Methyl-2-pyrrolidinyl]-3-[(2S)-1-methyl-2-pyrrolidinyl]-2-propanone
• ZEBIACKKLGVLFZ-UHFFFAOYSA-N
• FT-0665235
• FT-0665236
• C06521
• 1,3-bis-(1-methylpyrrolidin-2yl)-propan-2-one
• 1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, 9CI
• 1,3-bis[(2S)-1-methylpyrrolidin-2-yl]propan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9363	93.63%
Caco-2	+	0.8185	81.85%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5355	53.55%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9563	95.63%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8069	80.69%
P-glycoprotein inhibitior	-	0.9145	91.45%
P-glycoprotein substrate	-	0.8132	81.32%
CYP3A4 substrate	-	0.6194	61.94%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	+	0.5878	58.78%
CYP3A4 inhibition	-	0.9773	97.73%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.8257	82.57%
CYP2D6 inhibition	-	0.8604	86.04%
CYP1A2 inhibition	-	0.8579	85.79%
CYP2C8 inhibition	-	0.9961	99.61%
CYP inhibitory promiscuity	-	0.9874	98.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.8140	81.40%
Eye irritation	+	0.7658	76.58%
Skin irritation	-	0.6028	60.28%
Skin corrosion	+	0.5758	57.58%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5232	52.32%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5337	53.37%
skin sensitisation	-	0.8983	89.83%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.6033	60.33%
Estrogen receptor binding	-	0.8317	83.17%
Androgen receptor binding	-	0.8327	83.27%
Thyroid receptor binding	-	0.7562	75.62%
Glucocorticoid receptor binding	-	0.8623	86.23%
Aromatase binding	-	0.7611	76.11%
PPAR gamma	-	0.7524	75.24%
Honey bee toxicity	-	0.9786	97.86%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8545	85.45%

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

• Anisodus tanguticus
• Argyreia mollis
• Atropa belladonna
• Brugmansia arborea
• Brugmansia suaveolens
• Convolvulus arvensis
• Convolvulus erinaceus
• Datura innoxia
• Datura stramonium
• Duboisia myoporoides
• Erythroxylum argentinum
• Erythroxylum coca
• Erythroxylum hypericifolium
• Erythroxylum monogynum
• Hyoscyamus albus
• Physalis lagascae
• Physalis peruviana
• Scopolia carniolica
• Solandra grandiflora
• Solanum sisymbriifolium
• Withania somnifera

Cross-Links

• PubChem: 441070
• NPASS: NPC97212
• LOTUS: LTS0083137
• wikiData: Q105373045