Np mrd loader

Record Information
Version1.0
Created at2022-04-28 13:10:03 UTC
Updated at2022-04-28 13:10:03 UTC
NP-MRD IDNP0068169
Secondary Accession NumbersNone
Natural Product Identification
Common NameStaphinine
Description(1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]Tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecane]-4(11),6',12-triene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Staphinine is found in Delphinium staphisagria . Based on a literature review very few articles have been published on (1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]Tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecane]-4(11),6',12-triene.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC42H56N2O2
Average Mass620.9220 Da
Monoisotopic Mass620.43418 Da
IUPAC Name(1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1^{5,9}.0^{1,12}.0^{4,11}.0^{14,16}.0^{16,21}]tricosane-19,12'-hexacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{9,14}.0^{14,18}]nonadecane]-4(11),6',12-triene
Traditional Name(1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1^{5,9}.0^{1,12}.0^{4,11}.0^{14,16}.0^{16,21}]tricosane-19,12'-hexacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{9,14}.0^{14,18}]nonadecane]-4(11),6',12-triene
CAS Registry NumberNot Available
SMILES
CO[C@H]1[C@@H]2[C@H]3N=C[C@]4(C)CCC[C@]33[C@@H]5C[C@H]1[C@@]1(CC[C@@]67[C@@H]8C[C@]9(CCC%10=C(C[C@@H]%11CN(C)C[C@@]%10(C)C%11)C9=C[C@H]68)[C@H]7O1)C[C@]25CC[C@H]43
InChI Identifier
InChI=1S/C42H56N2O2/c1-36-8-5-9-42-30(36)7-11-39-20-40(28(16-31(39)42)33(45-4)32(39)34(42)43-21-36)12-13-41-27-15-26-24-14-23-17-37(2,22-44(3)19-23)25(24)6-10-38(26,18-29(27)41)35(41)46-40/h15,21,23,27-35H,5-14,16-20,22H2,1-4H3/t23-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-/m0/s1
InChI KeyDDISQQBEKWVCTN-FNWAYDDYSA-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
Staphisagria macrospermaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Naphthopyran
  • Naphthalene
  • Alkaloid or derivatives
  • Tetrahydropyridine
  • Pyran
  • Piperidine
  • Oxane
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Amine
  • 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
logP3.94ALOGPS
logP4.62ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity181.3 m³·mol⁻¹ChemAxon
Polarizability72.69 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Compound163103807
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available