Neomycin sulfate (CED0001175)

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:22 UTC

Update Date

2026-04-05 19:43:23 UTC

Accession Number

CHEM017635

Identification

Common Name

Neomycin sulfate

Class

Small Molecule

Description

Neomycin sulfate belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C23H52N6O25S3. With an average molecular weight of 908.87 g/mol, Neomycin sulfate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; tris(sulfate)	Generator
(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; tris(sulphate)	Generator
(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; tris(sulphuric acid)	Generator
Sulfate, fradiomycin	MeSH
Neomycin sulfate	MeSH
Palmitate, neomycin	MeSH
Fradiomycin sulfate	MeSH
Neomycin palmitate	MeSH
Sulfate, neomycin	MeSH
Neomycin	MeSH
Framycetin sulfuric acid	Generator
Framycetin sulphate	Generator
Framycetin sulphuric acid	Generator
(2R,3S,4R,5R,6R)-5-Amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol
tris(sulfate)
tris(sulphate)
tris(sulphuric acid)

Chemical Formula

C₂₃H₅₂N₆O₂₅S₃

Average Molecular Mass

908.870 g/mol

Monoisotopic Mass

908.214 g/mol

CAS Registry Number

1405-10-3

IUPAC Name

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; tris(sulfuric acid)

Traditional Name

SMILES

OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N

InChI Identifier

InChI=1S/C23H46N6O13.3H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;;;/m1.../s1

InChI Key

KWBUARAINLGYMG-JGMIRXPNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergotamines, dihydroergotamines, and derivatives

Alternative Parents

Substituents

Ergotamine
Hybrid peptide
Alpha-dipeptide
Lysergic acid amide
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Quinoline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Dicarboxylic acid or derivatives
Benzenoid
Oxazolidinone
Piperazine
Pyrrole
Pyrrolidine
Oxazolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Orthocarboxylic acid derivative
Lactam
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Alkanolamine
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	64.7 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-8.4	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	6	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.9 m³·mol⁻¹	ChemAxon
Polarizability	61.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000009-8be754af4c8b8ce2276b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000009-8be754af4c8b8ce2276b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000009-8be754af4c8b8ce2276b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000009-0dc7bb4ba69ff64bf7cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000009-0dc7bb4ba69ff64bf7cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000009-0dc7bb4ba69ff64bf7cf	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Human immunodeficiency virus type 1 REV	Q77Y21	Human immunodeficiency virus 1	Predicted (SEA)	0.0778492
Click to view 3D structure	Gap junction beta-2 protein	P29033	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P0A6R0	Escherichia coli (strain K12)	Predicted (SEA)	0.0778492
Click to view 3D structure	Gap junction alpha-1 protein	P17302	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 3	C3TDZ2	Escherichia coli	Predicted (SEA)	0.311397
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	1.01204
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	4.20386
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	2.17978
Click to view 3D structure	Alpha-amylase	Q7M328	Sus scrofa domesticus	Predicted (SEA)	1.32344
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	286.719
Click to view 3D structure	Heparanase	Q9Y251	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	16.1926
Click to view 3D structure	Lethal factor	P15917	Bacillus anthracis	Predicted (SEA)	42.1164
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	3.73676
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	11.7552
Click to view 3D structure	Aminoglycoside acetyltransferase	Q70E71	Enterococcus durans	Predicted (SEA)	13.7015
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	13.8572
Click to view 3D structure	Interferon gamma	P01579	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Sialic acid-binding Ig-like lectin 7	Q9Y286	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Fibroblast growth factor 1	P05230	Humans	Predicted (SEA)	2.10193
Click to view 3D structure	E-selectin	P98105	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	50.5241
Click to view 3D structure	Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1	P29994	Rattus norvegicus	Predicted (SEA)	4.51525
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3616.41