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Record Information
Version2.0
Created at2022-09-12 00:30:50 UTC
Updated at2022-09-12 00:30:51 UTC
NP-MRD IDNP0322003
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2z,6s)-6-[(1s,1's,2s,3ar,3'as,7as,7'as)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-octahydro-1'h,2h-1,5'-spirobi[inden]-1'-yl]-2-methylhept-2-enoic acid
Description(2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2z,6s)-6-[(1s,1's,2s,3ar,3'as,7as,7'as)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-octahydro-1'h,2h-1,5'-spirobi[inden]-1'-yl]-2-methylhept-2-enoic acid is found in Amphipterygium adstringens. Based on a literature review very few articles have been published on (2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid.
Structure
Thumb
Synonyms
ValueSource
(2Z,6S)-6-[(1S,1's,2S,3AR,3'as,7as,7'as)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoateGenerator
Chemical FormulaC30H46O5
Average Mass486.6930 Da
Monoisotopic Mass486.33452 Da
IUPAC Name(2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid
Traditional Name(2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-octahydro-1'H,2H-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](CC\C=C(\C)C(O)=O)[C@@H]1CC[C@]2(C)C(=O)[C@]3(CC[C@@]12C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(C)C
InChI Identifier
InChI=1S/C30H46O5/c1-18(9-8-10-19(2)24(33)34)20-11-13-29(7)25(35)30(16-15-27(20,29)5)23(32)17-21-26(3,4)22(31)12-14-28(21,30)6/h10,18,20-21,23,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23-,27-,28-,29+,30-/m0/s1
InChI KeyNRHGLEFWYOMSMY-NBIZHPMCSA-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
Amphipterygium adstringensLOTUS 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
  • Medium-chain fatty acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Ketone
  • Secondary alcohol
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP6.54ChemAxon
pKa (Strongest Acidic)4.81ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity137.04 m³·mol⁻¹ChemAxon
Polarizability56.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound162930885
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]