Np mrd loader

Record Information
Version2.0
Created at2021-01-05 23:12:40 UTC
Updated at2021-07-15 17:15:49 UTC
NP-MRD IDNP0013918
Secondary Accession NumbersNone
Natural Product Identification
Common NameSimilanpyrone C
Provided ByNPAtlasNPAtlas Logo
DescriptionSimilanpyrone C belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Similanpyrone C is found in Aspergillus. Similanpyrone C was first documented in 2015 (PMID: 25789601). Based on a literature review very few articles have been published on Similanpyrone C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H20O6
Average Mass344.3630 Da
Monoisotopic Mass344.12599 Da
IUPAC Name(2S,3'S,6R)-5'-hydroxy-3',6,8'-trimethyl-4',6'-dihydro-3'H-spiro[oxane-2,2'-pyrano[2,3-g]isochromene]-4,6'-dione
Traditional Name(2S,3'S,6R)-5'-hydroxy-3',6,8'-trimethyl-3',4'-dihydrospiro[oxane-2,2'-pyrano[2,3-g]isochromene]-4,6'-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC(=O)C[C@]2(O1)OC1=C(C[C@@H]2C)C(O)=C2C(=O)OC(C)=CC2=C1
InChI Identifier
InChI=1S/C19H20O6/c1-9-4-14-15(25-19(9)8-13(20)6-11(3)24-19)7-12-5-10(2)23-18(22)16(12)17(14)21/h5,7,9,11,21H,4,6,8H2,1-3H3/t9-,11+,19-/m0/s1
InChI KeyFPONKDFKTFKMKI-NWJBQHJCSA-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
Description Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranochromenes
Alternative Parents
Substituents
  • Pyranochromene
  • Isocoumarin
  • 2-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Ketal
  • Pyranone
  • Benzenoid
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Cyclic ketone
  • Lactone
  • Ketone
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.58ALOGPS
logP4.09ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity90.97 m³·mol⁻¹ChemAxon
Polarizability35.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA011747
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID35516824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139586362
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Prompanya C, Fernandes C, Cravo S, Pinto MM, Dethoup T, Silva AM, Kijjoa A: A new cyclic hexapeptide and a new isocoumarin derivative from the marine sponge-associated fungus Aspergillus similanensis KUFA 0013. Mar Drugs. 2015 Mar 17;13(3):1432-50. doi: 10.3390/md13031432. [PubMed:25789601 ]