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Record Information
Version2.0
Created at2022-09-12 02:03:45 UTC
Updated at2022-09-12 02:03:46 UTC
NP-MRD IDNP0322956
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1ar,2r,3ar,4s,5r,7ar,7bs)-4-[(3s)-5-hydroxy-3-methylpentyl]-4,5,7a,7b-tetramethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-2-ol
Description(1AS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-7-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (1ar,2r,3ar,4s,5r,7ar,7bs)-4-[(3s)-5-hydroxy-3-methylpentyl]-4,5,7a,7b-tetramethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-2-ol is found in Symphyopappus compressus. Based on a literature review very few articles have been published on (1aS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-7-ol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H36O3
Average Mass324.5050 Da
Monoisotopic Mass324.26645 Da
IUPAC Name(1aS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-decahydronaphtho[1,2-b]oxiren-7-ol
Traditional Name(1aS,1bR,4R,5S,5aR,7R,7aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1a,1b,4,5-tetramethyl-hexahydro-2H-naphtho[1,2-b]oxiren-7-ol
CAS Registry NumberNot Available
SMILES
C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1O[C@@]21C
InChI Identifier
InChI=1S/C20H36O3/c1-13(8-11-21)6-9-18(3)14(2)7-10-19(4)16(18)12-15(22)17-20(19,5)23-17/h13-17,21-22H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,19+,20+/m0/s1
InChI KeyLEVLAJDFMXXDME-TYDNUPFQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Symphyopappus compressusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Oxepane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP3.53ChemAxon
pKa (Strongest Acidic)14.09ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity92.4 m³·mol⁻¹ChemAxon
Polarizability38.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound163001758
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]