Np mrd loader

Record Information
Version2.0
Created at2020-12-09 02:58:16 UTC
Updated at2021-07-15 16:53:04 UTC
NP-MRD IDNP0005820
Secondary Accession NumbersNone
Natural Product Identification
Common NamePsychrophilin D
Provided ByNPAtlasNPAtlas Logo
Description Psychrophilin D is found in Penicillium and Penicillium albidum. Psychrophilin D was first documented in 2005 (PMID: 15835725). Based on a literature review very few articles have been published on Psychrophilin D.
Structure
Data?1624574515
SynonymsNot Available
Chemical FormulaC24H24N4O5
Average Mass448.4790 Da
Monoisotopic Mass448.17467 Da
IUPAC Name{[(11S,14S)-11-(2-methylpropyl)-2,10,13-trioxo-1,9,12-triazatetracyclo[14.6.1.0^{3,8}.0^{17,22}]tricosa-3,5,7,16(23),17,19,21-heptaen-14-yl]nitro}-lambda1-oxidanyl
Traditional Name[(11S,14S)-11-(2-methylpropyl)-2,10,13-trioxo-1,9,12-triazatetracyclo[14.6.1.0^{3,8}.0^{17,22}]tricosa-3,5,7,16(23),17,19,21-heptaen-14-ylnitro]-lambda1-oxidanyl
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CC2=CN(C3=CC=CC=C23)C(=O)C2=CC=CC=C2NC1=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C24H24N4O5/c1-14(2)11-19-22(29)25-18-9-5-3-8-17(18)24(31)27-13-15(16-7-4-6-10-20(16)27)12-21(28(32)33)23(30)26-19/h3-10,13-14,19,21H,11-12H2,1-2H3,(H,25,29)(H,26,30)/t19-,21-/m0/s1
InChI KeyKGMJPYKOPYIKIO-FPOVZHCZSA-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
PenicilliumNPAtlas
Penicillium albidumLOTUS Database
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
logP3.27ALOGPS
logP3.18ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area123.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity121 m³·mol⁻¹ChemAxon
Polarizability45.89 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002922
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9537796
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11362869
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dalsgaard PW, Larsen TO, Christophersen C: Bioactive cyclic peptides from the psychrotolerant fungus Penicillium algidum. J Antibiot (Tokyo). 2005 Feb;58(2):141-4. doi: 10.1038/ja.2005.16. [PubMed:15835725 ]