Isoprosopilosidine

Details

• Internal ID: b290a797-9ee0-4260-a5e4-b09b0c3b4580
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (2R,3R,6S)-6-[10-[8-[10-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCC2=CC(=C3CCC[N+]3=C2)CCCCCCCCCCC4CCC(C(N4)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC2=CC(=C3CCC[N+]3=C2)CCCCCCCCCC[C@@H]4CC[C@H]([C@@H](N4)C)O)O
• InChI: InChI=1S/C40H72N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3/q+1/t32-,33+,36+,37-,39-,40-/m1/s1
• InChI Key: ZSATVXRUAGIIJL-NMHXFYNSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₂N₃O₂+
• Molecular Weight: 627.00 g/mol
• Exact Mass: 626.56245355 g/mol
• Topological Polar Surface Area (TPSA): 68.40 Ų
• XlogP: 10.80

Synonyms

• CHEMBL541962

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	97.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.97%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.65%	95.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.50%	99.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.59%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	88.27%	95.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.87%	93.99%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.73%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.19%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.98%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.79%	92.94%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.42%	91.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.63%	94.80%

Plants that contains it

• Prosopis glandulosa

Cross-Links

• PubChem: 44157065
• LOTUS: LTS0235355
• wikiData: Q105382383