Np mrd loader

Record Information
Version1.0
Created at2022-09-02 11:38:34 UTC
Updated at2022-09-02 11:38:34 UTC
NP-MRD IDNP0154693
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3z,5r)-3-{[(1as,2s,3s,3ar,4s,7ar,7br)-2-[(2e)-but-2-en-2-yl]-1a,4-dimethyl-octahydro-2h-naphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-5-isopropyl-1-methylpyrrolidine-2,4-dione
Description(3Z,5R)-3-{[(1aS,2S,3S,3aR,4S,7aR,7bR)-2-[(2E)-but-2-en-2-yl]-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-1-methyl-5-(propan-2-yl)pyrrolidine-2,4-dione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3z,5r)-3-{[(1as,2s,3s,3ar,4s,7ar,7br)-2-[(2e)-but-2-en-2-yl]-1a,4-dimethyl-octahydro-2h-naphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-5-isopropyl-1-methylpyrrolidine-2,4-dione is found in Trichobotrys effusa. Based on a literature review very few articles have been published on (3Z,5R)-3-{[(1aS,2S,3S,3aR,4S,7aR,7bR)-2-[(2E)-but-2-en-2-yl]-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-1-methyl-5-(propan-2-yl)pyrrolidine-2,4-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H37NO4
Average Mass415.5740 Da
Monoisotopic Mass415.27226 Da
IUPAC Name(3Z,5R)-3-{[(1aS,2S,3S,3aR,4S,7aR,7bR)-2-[(2E)-but-2-en-2-yl]-1a,4-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-1-methyl-5-(propan-2-yl)pyrrolidine-2,4-dione
Traditional Name(3Z,5R)-3-{[(1aS,2S,3S,3aR,4S,7aR,7bR)-2-[(2E)-but-2-en-2-yl]-1a,4-dimethyl-octahydro-2H-naphtho[1,2-b]oxiren-3-yl](hydroxy)methylidene}-5-isopropyl-1-methylpyrrolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
C\C=C(/C)[C@@H]1[C@H]([C@@H]2[C@@H](C)CCC[C@H]2[C@H]2O[C@@]12C)C(\O)=C1/C(=O)[C@@H](C(C)C)N(C)C1=O
InChI Identifier
InChI=1S/C25H37NO4/c1-8-13(4)19-17(16-14(5)10-9-11-15(16)23-25(19,6)30-23)21(27)18-22(28)20(12(2)3)26(7)24(18)29/h8,12,14-17,19-20,23,27H,9-11H2,1-7H3/b13-8+,21-18-/t14-,15+,16+,17-,19+,20+,23+,25-/m0/s1
InChI KeyQVIXMXLKXIWYKD-VNBVSDCXSA-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
Trichobotrys effusaLOTUS 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
  • Sesquiterpenoid
  • Oxepane
  • N-alkylpyrrolidine
  • 3-pyrrolidone
  • 2-pyrrolidone
  • Pyrrolidone
  • Vinylogous acid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Cyclic ketone
  • Lactam
  • Ketone
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Enol
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
logP3.41ALOGPS
logP3.97ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
pKa (Strongest Basic)-0.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area70.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity118.46 m³·mol⁻¹ChemAxon
Polarizability46.88 ųChemAxon
Number of Rings4ChemAxon
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 ID78440838
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584168
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]