Np mrd loader

Record Information
Version2.0
Created at2021-01-05 23:34:27 UTC
Updated at2021-07-15 17:17:11 UTC
NP-MRD IDNP0014393
Secondary Accession NumbersNone
Natural Product Identification
Common NameEremofortin F
Provided ByNPAtlasNPAtlas Logo
Description Eremofortin F is found in Diaporthe. Eremofortin F was first documented in 2015 (PMID: 26149922). Based on a literature review very few articles have been published on Eremofortin F.
Structure
Thumb
Synonyms
ValueSource
(1R,2R,7S,8AS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (4E,6E)-3,9-dihydroxy-2-methyldeca-4,6-dienoic acidGenerator
Chemical FormulaC26H38O6
Average Mass446.5840 Da
Monoisotopic Mass446.26684 Da
IUPAC Name(1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2S,3S,4E,6E,9S)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
Traditional Name(1R,2R,7S,8aS)-8a-(hydroxymethyl)-1-methyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalen-2-yl (2S,3S,4E,6E,9S)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
CAS Registry NumberNot Available
SMILES
CC(O)C\C=C\C=C\C(O)C(C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(CO)[C@H]1C)C(C)=C
InChI Identifier
InChI=1S/C26H38O6/c1-16(2)21-14-26(15-27)19(5)24(12-11-20(26)13-23(21)30)32-25(31)18(4)22(29)10-8-6-7-9-17(3)28/h6-8,10,13,17-19,21-22,24,27-29H,1,9,11-12,14-15H2,2-5H3/b7-6+,10-8+/t17?,18?,19-,21-,22?,24+,26-/m0/s1
InChI KeyLSVIDWGNANJIBB-BFBLSFCDSA-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
DiaportheNPAtlas
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
logP2.94ALOGPS
logP2.9ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.24ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity127.36 m³·mol⁻¹ChemAxon
Polarizability49.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA009492
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585727
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mandavid H, Rodrigues AM, Espindola LS, Eparvier V, Stien D: Secondary Metabolites Isolated from the Amazonian Endophytic Fungus Diaporthe sp. SNB-GSS10. J Nat Prod. 2015 Jul 24;78(7):1735-9. doi: 10.1021/np501029s. Epub 2015 Jul 7. [PubMed:26149922 ]