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isepamicin , CAS No.58152-03-7
Basic Description
Synonyms
Isepalline | Isepamicinsulphate | (S)-O-6-Amino-6-deoxy-alpha-D-glucopyranosyl-(1.4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1.6))-1,3-diamino-N1-(3-aminolactoyl)-1,2,3-trideoxy-D-scyllo-inositol | CCRIS 1919 | (2S)-3-amino-N-[(1R,2
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes
Aminosaccharides - Aminoglycosides - Aminocyclitol glycosides
Direct Parent
2-deoxystreptamine aminoglycosides
Alternative Parents
O-glycosyl compounds Beta amino acids and derivatives Aminocyclitols and derivatives Cyclohexylamines Cyclohexanols Oxanes Monosaccharides Tertiary alcohols Secondary carboxylic acid amides 1,2-aminoalcohols Polyols Oxacyclic compounds Acetals Dialkylamines Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
2-deoxystreptamine aminoglycoside - O-glycosyl compound - Glycosyl compound - Beta amino acid or derivatives - Aminocyclitol or derivatives - Cyclohexylamine - Cyclohexanol - Monosaccharide - Oxane - Cyclitol or derivatives - Tertiary alcohol - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Acetal - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary amine - Polyol - Secondary aliphatic amine - Alcohol - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Primary amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Primary aliphatic amine - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
INCHI
InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1
InChIKey
UDIIBEDMEYAVNG-ZKFPOVNWSA-N
Smiles
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O
Isomeric SMILES
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N)NC(=O)[C@H](CN)O)O
Alternate CAS
58152-03-7
PubChem CID
3037209
MeSH Entry Terms
HAPA-B;Is\u00e9palline;Isepacin;isepamicin;isepamicin disulfate;isepamicin monosulfate;isepamicin sulfate;N-(S-3-amino-2-hydroxypropionyl)gentamicin;Sch 21420;Sch-21420
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
569.600 g/mol
XLogP3
-6.900
Hydrogen Bond Donor Count
12
Hydrogen Bond Acceptor Count
16
Rotatable Bond Count
9
Exact Mass
569.291 Da
Monoisotopic Mass
569.291 Da
Topological Polar Surface Area
298.000 Ų
Heavy Atom Count
39
Formal Charge
0
Complexity
817.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
15
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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