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Record Information
Version2.0
Created at2021-01-06 01:47:58 UTC
Updated at2021-07-15 17:24:08 UTC
NP-MRD IDNP0016947
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,5-dihydro-17-O-demethylgeldanamycin
Provided ByNPAtlasNPAtlas Logo
Description 4,5-dihydro-17-O-demethylgeldanamycin is found in Streptomyces. 4,5-dihydro-17-O-demethylgeldanamycin was first documented in 2017 (PMID: 28862674).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H40N2O9
Average Mass548.6330 Da
Monoisotopic Mass548.27338 Da
IUPAC Name(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl carbamate
Traditional Name(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,19,20-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22)-tetraen-9-yl carbamate
CAS Registry NumberNot Available
SMILES
CO[C@H]1C[C@H](C)CC2=C(O)C(NC(=O)\C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@H]1O)=CC(=O)C2=O
InChI Identifier
InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h8,12-14,16,21-23,26,32-33H,7,9-11H2,1-6H3,(H2,29,36)(H,30,35)/b15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1
InChI KeyFCNVYIJTHNVTBT-JFQXLQILSA-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
logP1.91ALOGPS
logP2.24ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)5.56ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area174.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity146.97 m³·mol⁻¹ChemAxon
Polarizability57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Lin HN, Wang KL, Wu ZH, Tian RM, Liu GZ, Xu Y: Biological and Chemical Diversity of Bacteria Associated with a Marine Flatworm. Mar Drugs. 2017 Sep 1;15(9). pii: md15090281. doi: 10.3390/md15090281. [PubMed:28862674 ]