Pentolinium Tartrate

Details

• Internal ID: 0fa97ab0-6ca8-4413-abc5-8794888ed13a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
• IUPAC Name: 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium;bis((2R,3R)-2,3,4-trihydroxy-4-oxobutanoate)
• InChI: InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1
• InChI Key: HSMKTIKKPMTUQH-WBPXWQEISA-L
• Popularity: 504 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₂N₂O₁₂
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.27377478 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 0.00

Synonyms

• Pentolonium tartrate
• Ansolysen
• 52-62-0
• Pendine
• Recuryl
• Tensilest
• Pentalinium tartrate
• Pentilium
• Ansolysen tartrate
• Pentolonii tartras
• Ansolysen bitartrate
• Pentapyrrolidium bitartrate
• Tartrato de pentolonio
• Tartrate de pentolonium
• Pentolinium di[L(+)-tartrate]
• Pentolinio tartrato
• Pentolinium bitartrate
• MB 2050A
• Pentolonium tartrate [INN]
• EINECS 200-146-7
• pentolineum tartrate
• Pentolinium ditartrate
• UNII-953357GACY
• Pentolonii tartras [INN-Latin]
• CHEBI:55326
• Pentolinium (tartrate)
• 953357GACY
• Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)
• Tartrate de pentolonium [INN-French]
• Tartrato de pentolonio [INN-Spanish]
• 1,1'-Pentamethylenebis(1-methylpyrrolidinium hydrogen tartrate)
• NSC-759890
• 1,1'-Pentamethylenebis(1-methylpyrrolidinium tartrate)
• Tartaric acid, ion(1-), 1,1'-pentamethylenebis(1-methylpyrrolidinium) (2:1)
• Pyrrolidinium 1,1'-(1,5-pentanediyl)bis-(1-methyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate
• NSC 759890
• Pyrrolidinium, 1,1'-pentamethylenebis(1-methyl-, tartrate (1:2)
• Pyrrolidinium, 1,1'-(1,5-pentanediyl)bis(1-methyl-, salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid (1:2)
• Pentolonii tartras (INN-Latin)
• PENTOLONIUM TARTRATE (MART.)
• PENTOLONIUM TARTRATE [MART.]
• Tartrate de pentolonium (INN-French)
• Tartrato de pentolonio (INN-Spanish)
• Pentolinio tartrato [DCIT]
• Tartrate, Pentolinium
• Tartrate, Pentolonium
• Pentolinium tartrate [NF]
• Pentoloniumtartrat
• pentolonio tartrato
• 1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis((2R,3R)-3-carboxy-2,3-dihydroxypropanoate)
• 1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]
• pentolonium (cation)
• SR-01000075173
• PENTOLONUM BITARTRATE
• Butanoic acid, 2,3-dihydroxy- (2R,3R)-, ion(1-), 1,1'-(1,5-pentanediyl)bis(1-methylpyrrolidinium) (2:1)
• Pyrrolidinium, 1,1'-(1,5-pentanediyl)bis(1-methyl)-, salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid (1:2)
• SCHEMBL309647
• CHEMBL1318287
• PENTOLINIUM TARTRATE [MI]
• HMS2095F17
• HMS3262B18
• HMS3712F17
• HY-B1219
• Tox21_500888
• PENTOLONIUM TARTRATE [WHO-DD]
• AKOS026750069
• CCG-220188
• CCG-222192
• LP00888
• NCGC00094207-01
• NCGC00094207-02
• NCGC00094207-03
• NCGC00261573-01
• PENTOLINIUM TARTRATE [ORANGE BOOK]
• EU-0100888
• EN300-754676
• P 3520
• SR-01000075173-1
• Q27124229
• 1,1'-(Pentane-1,5-diyl)bis(1-methylpyrrolidin-1-ium) (2R,3R)-3-carboxy-2,3-dihydroxypropanoate
• 1,1'-(pentane-1,5-diyl)bis(1-methylpyrrolidinium) (2R,3R)-3-carboxy-2,3-dihydroxypropanoate
• 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium bis((2R,3R)-3-carboxy-2,3-dihydroxypropanoate)
• Butanoic acid, 2,3-dihydroxy-(2R,3R)-, ion(1-), 1,1'-(1,5-pentanediyl)bis(1-methylpyrrolidinium) (2:1)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.93%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.77%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.76%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.21%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.66%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.04%	96.38%

Plants that contains it

• Cebatha pendula

Cross-Links

• PubChem: 5849
• LOTUS: LTS0096765
• wikiData: Q27124229