Np mrd loader

Record Information
Version2.0
Created at2021-01-06 00:07:54 UTC
Updated at2021-07-15 17:18:42 UTC
NP-MRD IDNP0014980
Secondary Accession NumbersNone
Natural Product Identification
Common NamePM100118
Provided ByNPAtlasNPAtlas Logo
Description PM100118 is found in Streptomyces. PM100118 was first documented in 2016 (PMID: 26648119).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC82H130O28
Average Mass1563.9140 Da
Monoisotopic Mass1562.87486 Da
IUPAC Name(2R,3R,6S)-6-{[(2R,3S,4S,6R)-6-{[(3R,4R,5R,8S)-8-[(1S,3S,5S,7S,12Z,15S,18Z,21R,23R,27R,30R,31R,33S,35R)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3R)-3-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate
Traditional Name(2R,3R,6S)-6-{[(2R,3S,4S,6R)-6-{[(3R,4R,5R,8S)-8-[(1S,3S,5S,7S,12Z,15S,18Z,21R,23R,27R,30R,31R,33S,35R)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3R)-3-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
CAS Registry NumberNot Available
SMILES
CCC(OC1CC(C)(O)C(OC2CCC(OC(=O)C(C)C(OC3CCC(O)C(C)O3)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)\C=C/CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)\C=C/C1C)O2
InChI Identifier
InChI=1S/C82H130O28/c1-13-66(105-71-41-81(12,100)79(51(11)104-71)109-70-32-30-67(50(10)103-70)106-80(99)48(8)77(108-69-31-29-64(91)49(9)102-69)52-25-28-62-63(34-52)65(92)33-44(4)72(62)94)45(5)74(96)46(6)75(97)47(7)76-43(3)24-27-54(84)18-15-20-57(87)36-58(88)37-59(89)38-61-39-60(90)40-82(101,110-61)78(98)73(95)42(2)23-26-53(83)17-14-19-55(85)35-56(86)21-16-22-68(93)107-76/h16,22,24-25,27-28,33-34,42-43,45-51,53-61,64,66-67,69-71,73-77,79,83-91,95-97,100-101H,13-15,17-21,23,26,29-32,35-41H2,1-12H3/b22-16-,27-24-
InChI KeyOUULMRBNIROABQ-NDBUTJIBSA-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
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP5.18ChemAxon
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area451.64 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity404.64 m³·mol⁻¹ChemAxon
Polarizability172.5 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Perez M, Schleissner C, Fernandez R, Rodriguez P, Reyes F, Zuniga P, de la Calle F, Cuevas C: PM100117 and PM100118, new antitumor macrolides produced by a marine Streptomyces caniferus GUA-06-05-006A. J Antibiot (Tokyo). 2016 May;69(5):388-94. doi: 10.1038/ja.2015.121. Epub 2015 Dec 9. [PubMed:26648119 ]