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Record Information
Version1.0
Created at2020-09-23 02:00:41 UTC
Updated at2021-08-10 02:56:08 UTC
NP-MRD IDNP0001663
Secondary Accession NumbersNone
Natural Product Identification
Common NameDe-N-methylpamamycin-593A
Provided ByNPAtlasNPAtlas Logo
Description(1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-trimethyl-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. De-N-methylpamamycin-593A is found in Streptomyces alboniger and Streptomyces alboniger IFO 12738. It was first documented in 1999 (PMID: 10348051). Based on a literature review very few articles have been published on (1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-trimethyl-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione.
Structure
Data?1628564168
Synonyms
ValueSource
De-N-methylpamamycin-593 aMeSH
De-N-methylpamamycin-593-aMeSH
Chemical FormulaC34H59NO7
Average Mass593.8460 Da
Monoisotopic Mass593.42915 Da
IUPAC Name(1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-trimethyl-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione
Traditional Name(1R,2S,5S,6R,7S,10R,11R,14S,16S)-2,6,11-trimethyl-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione
CAS Registry NumberNot Available
SMILES
[H]N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C34H59NO7/c1-8-10-24(35-7)18-26-12-14-28(38-26)20(3)32-21(4)29-16-17-31(41-29)23(6)33(36)40-25(11-9-2)19-27-13-15-30(39-27)22(5)34(37)42-32/h20-32,35H,8-19H2,1-7H3/t20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31-,32+/m1/s1
InChI KeyZPJHYHYMPZPIHF-JAXDINSTSA-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
Streptomyces albonigerNPAtlas
Streptomyces alboniger IFO 12738Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Dicarboxylic acid or derivatives
  • Oxolane
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Lactone
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP4.97ALOGPS
logP5.9ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)10.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.32 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity161.81 m³·mol⁻¹ChemAxon
Polarizability69.21 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017300
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8850338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10674988
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kozone I, Chikamoto N, Abe H, Natsume M: De-N-methylpamamycin-593A and B, new pamamycin derivatives isolated from Streptomyces alboniger. J Antibiot (Tokyo). 1999 Mar;52(3):329-31. doi: 10.7164/antibiotics.52.329. [PubMed:10348051 ]