Np mrd loader

Record Information
Version2.0
Created at2023-09-27 04:00:30 UTC
Updated at2024-09-03 04:17:18 UTC
NP-MRD IDNP0331883
Natural Product DOIhttps://doi.org/10.57994/0989
Secondary Accession NumbersNone
Natural Product Identification
Common Namesartorypyrone G
DescriptionSartorypyrone G belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on sartorypyrone G.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H40O5
Average Mass456.6230 Da
Monoisotopic Mass456.28757 Da
IUPAC Name(2S,4aR,5S,8aR)-5-[(3E)-5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-3-methylpent-3-en-1-yl]-1,1,4a-trimethyl-6-methylidene-decahydronaphthalen-2-yl acetate
Traditional Name(2S,4aR,5S,8aR)-5-[(3E)-5-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-methylpent-3-en-1-yl]-1,1,4a-trimethyl-6-methylidene-hexahydro-2H-naphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@]2(C)[C@@]([H])(CC\C(C)=C\CC3=C(O)C=C(C)OC3=O)C(=C)CC[C@@]2([H])C1(C)C)OC(C)=O
InChI Identifier
InChI=1S/C28H40O5/c1-17(8-11-21-23(30)16-19(3)32-26(21)31)9-12-22-18(2)10-13-24-27(5,6)25(33-20(4)29)14-15-28(22,24)7/h8,16,22,24-25,30H,2,9-15H2,1,3-7H3/b17-8+/t22-,24-,25-,28+/m0/s1
InChI KeyATKBLSRWUFYKSB-MPEQJHNYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpenoid
  • Labdane diterpenoid
  • Diterpene lactone
  • Fatty alcohol ester
  • Pyranone
  • Fatty acid ester
  • Fatty acyl
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP5.69ChemAxon
pKa (Strongest Acidic)7.48ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity132.71 m³·mol⁻¹ChemAxon
Polarizability51.84 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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