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Record Information
Version2.0
Created at2021-01-05 22:42:32 UTC
Updated at2021-07-15 17:14:07 UTC
NP-MRD IDNP0013303
Secondary Accession NumbersNone
Natural Product Identification
Common NamePsychrophilin H
Provided ByNPAtlasNPAtlas Logo
Description Psychrophilin H is found in Aspergillus. Based on a literature review very few articles have been published on N-methyl-N-[(11S,17S,18R)-10,18,21-trihydroxy-2,16-dioxo-1,9,15-triazapentacyclo[17.6.1.0³,⁸.0¹¹,¹⁵.0²⁰,²⁵]Hexacosa-3,5,7,9,19(26),20(25),21,23-octaen-17-yl]acetamide.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H26N4O6
Average Mass490.5160 Da
Monoisotopic Mass490.18523 Da
IUPAC NameN-[(11S,17S,18R)-18,21-dihydroxy-2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.0^{3,8}.0^{11,15}.0^{20,25}]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl]-N-methylacetamide
Traditional NameN-[(11S,17S,18R)-18,21-dihydroxy-2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.0^{3,8}.0^{11,15}.0^{20,25}]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl]-N-methylacetamide
CAS Registry NumberNot Available
SMILES
CN([C@H]1[C@H](O)C2=CN(C3=C2C(O)=CC=C3)C(=O)C2=CC=CC=C2NC(=O)[C@@H]2CCCN2C1=O)C(C)=O
InChI Identifier
InChI=1S/C26H26N4O6/c1-14(31)28(2)22-23(33)16-13-30(18-9-5-11-20(32)21(16)18)25(35)15-7-3-4-8-17(15)27-24(34)19-10-6-12-29(19)26(22)36/h3-5,7-9,11,13,19,22-23,32-33H,6,10,12H2,1-2H3,(H,27,34)/t19-,22-,23+/m0/s1
InChI KeyWOGFDKAZQFMVBX-AJSBUHFISA-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
AspergillusNPAtlas
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
logP0.37ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.98ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area132.18 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity130.88 m³·mol⁻¹ChemAxon
Polarizability50.27 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005870
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34981336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101888576
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References