Np mrd loader

Record Information
Version2.0
Created at2022-04-28 08:37:26 UTC
Updated at2022-04-28 08:37:26 UTC
NP-MRD IDNP0064380
Secondary Accession NumbersNone
Natural Product Identification
Common NameDeoxypinguisone
DescriptionDeoxopinguisone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Deoxypinguisone is found in Porella densifolia, Ptilidium ciliare, Ptychanthus striatus, Trichocoleopsis sacculata, Trocholejeunea sandvicensis and Wettsteinia schusteriana. Deoxypinguisone was first documented in 2018 (PMID: 29763782). Based on a literature review very few articles have been published on Deoxopinguisone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H22O
Average Mass218.3400 Da
Monoisotopic Mass218.16707 Da
IUPAC Name(4S,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4H,4aH,5H,6H,7H,7aH,8H-indeno[5,6-b]furan
Traditional Name(4S,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4H,5H,6H,7H,8H-indeno[5,6-b]furan
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@@]2(C)[C@H](C)C3=C(C[C@@]12C)OC=C3
InChI Identifier
InChI=1S/C15H22O/c1-10-5-7-14(3)11(2)12-6-8-16-13(12)9-15(10,14)4/h6,8,10-11H,5,7,9H2,1-4H3/t10-,11-,14+,15+/m1/s1
InChI KeyNGSKTZPAGBXNRL-FIXIBIHLSA-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
Porella densifoliaLOTUS Database
Ptilidium ciliarePlant
Ptychanthus striatusLOTUS Database
Trichocoleopsis sacculataLOTUS Database
Trocholejeunea sandvicensisLOTUS Database
Wettsteinia schusterianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Pinguisane sesquiterpenoid
  • Sesquiterpenoid
  • Benzofuran
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • 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
logP5.37ALOGPS
logP4.06ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.03 m³·mol⁻¹ChemAxon
Polarizability26.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9358656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11183571
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wawrzyniak R, Wasiak W, Jasiewicz B, Ludwiczuk A, Baczkiewicz A, Buczkowska K: High correlation of chemical composition with genotype in cryptic species of the liverwort Aneura pinguis. Phytochemistry. 2018 Aug;152:134-147. doi: 10.1016/j.phytochem.2018.05.004. Epub 2018 May 21. [PubMed:29763782 ]