Np mrd loader

Record Information
Version2.0
Created at2024-09-29 23:59:58 UTC
Updated at2024-11-01 00:17:42 UTC
NP-MRD IDNP0341842
Natural Product DOIhttps://doi.org/10.57994/3328
Secondary Accession NumbersNone
Natural Product Identification
Common Namegoondapyrone C
DescriptionGoondapyrone C belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on goondapyrone C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H40O4
Average Mass428.6130 Da
Monoisotopic Mass428.29266 Da
IUPAC Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,7,11-tetraen-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one
Traditional Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethyltetradeca-2,5,7,11-tetraen-1-yl]-6-methoxy-3,5-dimethylpyran-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(C)C(=O)C(C)=C(C\C=C(/C)C\C=C\C(\C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C(C)C)O1
InChI Identifier
InChI=1S/C27H40O4/c1-17(2)15-20(5)25(28)21(6)16-19(4)12-10-11-18(3)13-14-24-22(7)26(29)23(8)27(30-9)31-24/h10,12-13,15-17,21,25,28H,11,14H2,1-9H3/b12-10+,18-13+,19-16+,20-15+/t21-,25+/m1/s1
InChI KeyVAVJZOVZQQNLKO-KKBWMKERSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)shengbin.j@gmail.comUniversity of QueenslandShengbin Jin2024-09-30View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)shengbin.j@gmail.comUniversity of QueenslandShengbin Jin2024-09-30View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)shengbin.j@gmail.comUniversity of QueenslandShengbin Jin2024-09-30View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)shengbin.j@gmail.comUniversity of QueenslandShengbin Jin2024-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)shengbin.j@gmail.comUniversity of QueenslandShengbin Jin2024-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)shengbin.j@gmail.comUniversity of QueenslandShengbin Jin2024-09-30View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. S4S-00196A10
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Pyranone
  • Alkyl aryl ether
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP6.39ChemAxon
pKa (Strongest Acidic)18.84ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity144.08 m³·mol⁻¹ChemAxon
Polarizability51.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References