Np mrd loader

Record Information
Version2.0
Created at2022-04-28 06:24:19 UTC
Updated at2022-04-28 06:24:19 UTC
NP-MRD IDNP0061656
Secondary Accession NumbersNone
Natural Product Identification
Common NameMycinamicin X
Description(2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Mycinamicin X is found in Micromonospora griseorubida. Based on a literature review very few articles have been published on (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid.
Structure
Thumb
Synonyms
ValueSource
(2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoateGenerator
(2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoateGenerator
(2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoic acidGenerator
Chemical FormulaC42H70N2O15S
Average Mass875.0800 Da
Monoisotopic Mass874.44969 Da
IUPAC Name(2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-acetamidopropanoic acid
Traditional Name(2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-acetamidopropanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H](C)C[C@H](C)C(=O)C[C@H](SC[C@H](NC(C)=O)C(O)=O)[C@@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@H]1OC
InChI Identifier
InChI=1S/C42H70N2O15S/c1-12-30-26(18-54-42-39(53-11)38(52-10)33(48)24(6)56-42)36-37(58-36)31(60-19-27(40(50)51)43-25(7)45)17-29(46)21(3)15-22(4)35(20(2)13-14-32(47)57-30)59-41-34(49)28(44(8)9)16-23(5)55-41/h13-14,20-24,26-28,30-31,33-39,41-42,48-49H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21-,22+,23+,24-,26+,27-,28+,30+,31-,33+,34-,35+,36+,37-,38-,39+,41-,42+/m0/s1
InChI KeyAUJBLORQUYXAHV-JOPWTSNBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Micromonospora griseorubidaBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid or derivatives
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Amino acid
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Acetal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.49ALOGPS
logP0.34ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)8.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area221.38 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity219.56 m³·mol⁻¹ChemAxon
Polarizability91.85 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163026669
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available