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Sperabillin A (dihydrochloride)

CAT: 0804-HY-114585ASize: 1 EachDry Ice: NoHazardous: No
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Description
Sperabillin A (dihydrochloride) is new inhibitors ofglutathione S-transferaseisolated from the culture broth ofStreptomyces sp[1].
CAS Number
111337-87-2
UNSPSC
12352211
Target
Glutathione S-transferase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/sperabillin-a-dihydrochloride.html
Solubility
10 mM in DMSO
Smiles
NC(CCNC(C[C@@H](C[C@@H](O)CNC(/C=C/C=C\C)=O)N)=O)=N.[H]Cl.[H]Cl
Molecular Formula
C15H29Cl2N5O3
Molecular Weight
398.33
References & Citations
[1]Aoyama T, et al. Benastatins A and B, new inhibitors of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12. II. Structure determination of benastatins A and B [published correction appears in J Antibiot (Tokyo) 1992 Nov;45 (11) :C6-7]. J Antibiot (Tokyo) . 1992;45 (9) :1391-1396.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

L-threo-Hexonamide, 3-amino-N-(3-amino-3-iminopropyl)-6-((1-oxo-2,4-hexadienyl)amino)-2,3,4,6-tetradeoxy-, (E,Z)-, dihydrochloride
CAS Number111337-87-2
PubChem CID6448060
IUPAC Name(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride
Molecular FormulaC15H29Cl2N5O3
Molecular Weight398.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count25
Formal Charge0
Complexity448
SMILES
C/C=C\C=C\C(=O)NC[C@@H](C[C@H](CC(=O)NCCC(=N)N)N)O.Cl.Cl
InChI
InChI=1S/C15H27N5O3.2ClH/c1-2-3-4-5-14(22)20-10-12(21)8-11(16)9-15(23)19-7-6-13(17)18;;/h2-5,11-12,21H,6-10,16H2,1H3,(H3,17,18)(H,19,23)(H,20,22);2*1H/b3-2-,5-4+;;/t11-,12-;;/m1../s1
InChIKey
OQKJNDABNFAQAJ-JDZFPWRWSA-N
Chemical Structure
2D Structure
2D structure of L-threo-Hexonamide, 3-amino-N-(3-amino-3-iminopropyl)-6-((1-oxo-2,4-hexadienyl)amino)-2,3,4,6-tetradeoxy-, (E,Z)-, dihydrochloride
CAS: 111337-87-2
CID: 6448060
Formula: C15H29Cl2N5O3
MW: 398.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass397.1647452
Monoisotopic Mass397.1647452
Topological Polar Surface Area154 Ų
Heavy Atom Count25
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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