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Record Information
Version2.0
Created at2022-09-12 15:05:16 UTC
Updated at2022-09-12 15:05:16 UTC
NP-MRD IDNP0330073
Secondary Accession NumbersNone
Natural Product Identification
Common Name25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2⁹,¹².1¹⁸,²².0¹¹,¹⁶.0²⁷,³¹]heptatriaconta-3,5,9,11,18,20,22(33),24(32),25,27(31),34,36-dodecaene-10,21-diol
Description25,35-Dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2⁹,¹².1¹⁸,²².0¹¹,¹⁶.0²⁷,³¹]Heptatriaconta-3,5,9(35),10,12(34),18(33),19,21,24,26,31,36-dodecaene-10,21-diol belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. 25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2⁹,¹².1¹⁸,²².0¹¹,¹⁶.0²⁷,³¹]heptatriaconta-3,5,9,11,18,20,22(33),24(32),25,27(31),34,36-dodecaene-10,21-diol is found in Cissampelos fasciculata. 25,35-Dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2⁹,¹².1¹⁸,²².0¹¹,¹⁶.0²⁷,³¹]Heptatriaconta-3,5,9(35),10,12(34),18(33),19,21,24,26,31,36-dodecaene-10,21-diol is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Cissampentine aMeSH
Chemical FormulaC37H40N2O6
Average Mass608.7350 Da
Monoisotopic Mass608.28864 Da
IUPAC Name25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2⁹,¹².1¹⁸,²².0¹¹,¹⁶.0²⁷,³¹]heptatriaconta-3,5,9,11,18,20,22(33),24(32),25,27(31),34,36-dodecaene-10,21-diol
Traditional Name25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.2⁹,¹².1¹⁸,²².0¹¹,¹⁶.0²⁷,³¹]heptatriaconta-3,5,9,11,18,20,22(33),24(32),25,27(31),34,36-dodecaene-10,21-diol
CAS Registry NumberNot Available
SMILES
COC1=CC2=C3C=C1OC1=CC(CC4N(C)CCC5=C4C(O)=C(OCC4=CC=C(CC3N(C)CC2)C=C4)C(OC)=C5)=CC=C1O
InChI Identifier
InChI=1S/C37H40N2O6/c1-38-13-11-25-18-32(42-3)33-20-27(25)28(38)15-22-5-7-23(8-6-22)21-44-37-34(43-4)19-26-12-14-39(2)29(35(26)36(37)41)16-24-9-10-30(40)31(17-24)45-33/h5-10,17-20,28-29,40-41H,11-16,21H2,1-4H3
InChI KeyAKLNQRORJGMFLS-UHFFFAOYSA-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
Cissampelos fasciculataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDiarylethers
Alternative Parents
Substituents
  • Diaryl ether
  • Tetrahydroisoquinoline
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP5.48ALOGPS
logP5.35ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.81ChemAxon
pKa (Strongest Basic)8.31ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.86 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity175.98 m³·mol⁻¹ChemAxon
Polarizability66.79 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
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 Compound10031630
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]