Np mrd loader

Record Information
Version1.0
Created at2022-09-04 23:26:38 UTC
Updated at2022-09-04 23:26:38 UTC
NP-MRD IDNP0203877
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4e,4as,11ar)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-3h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-1-one
Description(4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-1H,3H,4H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-1-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-1H,3H,4H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-1-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H28O4
Average Mass332.4400 Da
Monoisotopic Mass332.19876 Da
IUPAC Name(4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-1H,3H,4H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-1-one
Traditional Name(4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-3H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-1-one
CAS Registry NumberNot Available
SMILES
C\C1=C/CCC(=C)[C@H]2[C@H](CC1)\C(COC2=O)=C/CC=C(CO)CO
InChI Identifier
InChI=1S/C20H28O4/c1-14-5-3-6-15(2)19-18(10-9-14)17(13-24-20(19)23)8-4-7-16(11-21)12-22/h5,7-8,18-19,21-22H,2-4,6,9-13H2,1H3/b14-5+,17-8-/t18-,19+/m1/s1
InChI KeyJOKXSQBLJTXDIX-XIDCNVQJSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Fatty alcohol
  • Delta valerolactone
  • Delta_valerolactone
  • Fatty acyl
  • Oxane
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary 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
logP2.14ChemAxon
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.56 m³·mol⁻¹ChemAxon
Polarizability36.59 ųChemAxon
Number of Rings2ChemAxon
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 ID10253156
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21627148
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]