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Record Information
Version2.0
Created at2021-01-06 01:46:26 UTC
Updated at2021-07-15 17:24:03 UTC
NP-MRD IDNP0016916
Secondary Accession NumbersNone
Natural Product Identification
Common NameScedapin F
Provided ByNPAtlasNPAtlas Logo
Description Scedapin F is found in Scedosporium and Scedosporium apiospermum. Based on a literature review very few articles have been published on Scedapin F.
Structure
Data?1624506312
Synonyms
ValueSource
N-[(2S)-4-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]carboximidateGenerator
Chemical FormulaC20H23NO5
Average Mass357.4060 Da
Monoisotopic Mass357.15762 Da
IUPAC NameN-[(2S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]formamide
Traditional NameN-[(2S)-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]formamide
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C[C@H](NC=O)C(=O)CC2=CC(OC)=C(OC)C=C2)C=C1
InChI Identifier
InChI=1S/C20H23NO5/c1-24-16-7-4-14(5-8-16)10-17(21-13-22)18(23)11-15-6-9-19(25-2)20(12-15)26-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChI KeyBZHZHBJDEXREKK-KRWDZBQOSA-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
ScedosporiumNPAtlas
Scedosporium apiospermumLOTUS 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
logP2.15ALOGPS
logP2.54ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.01ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.86 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity97.73 m³·mol⁻¹ChemAxon
Polarizability38.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA023864
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62285722
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139591087
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References