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Record Information
Version1.0
Created at2021-01-06 07:40:44 UTC
Updated at2021-07-15 17:39:13 UTC
NP-MRD IDNP0022501
Secondary Accession NumbersNone
Natural Product Identification
Common NameNFAT-68
Provided ByNPAtlasNPAtlas Logo
Description NFAT-68 is found in Streptomyces sp. and Streptomyces sp. AB 2199J-103 (NRRL B-16948). It was first documented in 1995 (PMID: 7797439). Based on a literature review very few articles have been published on N-{2,5-dihydroxy-3-[(3E,5E)-1-hydroxy-7-methoxy-2,4-dimethyl-7-oxohepta-3,5-dien-1-yl]phenyl}ethanimidic acid.
Structure
Data?1624507112
Synonyms
ValueSource
N-{2,5-dihydroxy-3-[(3E,5E)-1-hydroxy-7-methoxy-2,4-dimethyl-7-oxohepta-3,5-dien-1-yl]phenyl}ethanimidateGenerator
NFAT 68MeSH
Chemical FormulaC18H23NO6
Average Mass349.3830 Da
Monoisotopic Mass349.15254 Da
IUPAC Namemethyl (2E,4E,7R)-7-(3-acetamido-2,5-dihydroxyphenyl)-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
Traditional Namemethyl (2E,4E,7R)-7-(3-acetamido-2,5-dihydroxyphenyl)-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C\C(\C)=C\C(C)C(O)C1=CC(O)=CC(NC(C)=O)=C1O
InChI Identifier
InChI=1S/C18H23NO6/c1-10(5-6-16(22)25-4)7-11(2)17(23)14-8-13(21)9-15(18(14)24)19-12(3)20/h5-9,11,17,21,23-24H,1-4H3,(H,19,20)/b6-5+,10-7+
InChI KeyCEGIRERGELADRL-WEYXYWBQSA-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
Streptomyces sp.NPAtlas
Streptomyces sp. AB 2199J-103 (NRRL B-16948)Bacteria
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
logP2.02ALOGPS
logP1.86ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.09 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.44 m³·mol⁻¹ChemAxon
Polarizability37.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005188
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8241937
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10066397
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Burres NS, Premachandran U, Hoselton S, Cwik D, Hochlowski JE, Ye Q, Sunga GN, Karwowski JP, Jackson M, Whittern DN, et al.: Simple aromatics identified with a NFAT-lacZ transcription assay for the detection of immunosuppressants. J Antibiot (Tokyo). 1995 May;48(5):380-6. doi: 10.7164/antibiotics.48.380. [PubMed:7797439 ]