Trodusquemine hydrochlorideProduct ingredient for Trodusquemine
- Name
- Trodusquemine hydrochloride
- Drug Entry
- Trodusquemine
Trodusquemine, a spermine metabolite of cholesterol, is a naturally occurring aminosterol that inhibits protein tyrosine phosphatase 1B. It has demonstrated the ability to stimulate regeneration of heart and multiple other tissues in animal models 2.
- Accession Number
- DBSALT002006
- Structure
Structure for Trodusquemine hydrochloride (DBSALT002006)
- Synonyms
- Trodusquemine HCl
- UNII
- 7VON0S1S42
- CAS Number
- Not Available
- Weight
- Average: 794.44
Monoisotopic: 792.4523758 - Chemical Formula
- C37H75Cl3N4O5S
- InChI Key
- DJYRGAKPWPDNTA-YPRMBGODSA-N
- InChI
- InChI=1S/C37H72N4O5S.3ClH/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38;;;/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45);3*1H/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-;;;/m1.../s1
- IUPAC Name
- {[(3R,6R)-6-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-7-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-4-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl]oxy}sulfonic acid trihydrochloride
- SMILES
- Cl.Cl.Cl.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCNCCCN)[C@H](C)CC[C@@H](OS(O)(=O)=O)C(C)C
- External Links
- ChemSpider
- 32698376
- Predicted Properties
Property Value Source Water Solubility 0.000255 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.93 Chemaxon logS -6.4 ALOGPS pKa (Strongest Acidic) -1.3 Chemaxon pKa (Strongest Basic) 10.97 Chemaxon Physiological Charge 3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 145.94 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 192.01 m3·mol-1 Chemaxon Polarizability 85.17 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon