Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2022-09-05 21:13:44 UTC
Updated at2022-09-05 21:13:44 UTC
NP-MRD IDNP0220033
Secondary Accession NumbersNone
Natural Product Identification
Common Name15-[2-(7-hydroxy-2-oxochromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,7,9(17)-tetraen-5-one
Description15-[2-(7-Hydroxy-2-oxo-2H-chromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1,3,7,9(17)-tetraen-5-one belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. 15-[2-(7-hydroxy-2-oxochromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,7,9(17)-tetraen-5-one is found in Citrus hassaku. 15-[2-(7-Hydroxy-2-oxo-2H-chromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1,3,7,9(17)-tetraen-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H32O7
Average Mass540.6120 Da
Monoisotopic Mass540.21480 Da
IUPAC Name15-[2-(7-hydroxy-2-oxo-2H-chromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,7,9(17)-tetraen-5-one
Traditional Name15-[2-(7-hydroxy-2-oxochromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,3,7,9(17)-tetraen-5-one
CAS Registry NumberNot Available
SMILES
CC(C)(C=C)C1=C2OC(=O)C=CC2=C2OC(C)(CC3CC(C)(C)OC1=C23)C=CC1=CC2=C(OC(=O)C=C2)C=C1O
InChI Identifier
InChI=1S/C33H32O7/c1-7-31(2,3)27-29-21(9-11-25(36)38-29)28-26-20(16-32(4,5)39-30(26)27)17-33(6,40-28)13-12-18-14-19-8-10-24(35)37-23(19)15-22(18)34/h7-15,20,34H,1,16-17H2,2-6H3
InChI KeyZPFUGLLYQXUCTE-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
Citrus hassakuLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentLinear pyranocoumarins
Alternative Parents
Substituents
  • Angular pyranocoumarin
  • Linear pyranocoumarin
  • Pyranochromene
  • 7-hydroxycoumarin
  • Hydroxycoumarin
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP6.17ALOGPS
logP6.33ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)7.62ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity154.28 m³·mol⁻¹ChemAxon
Polarizability58.08 ųChemAxon
Number of Rings6ChemAxon
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 Compound85083116
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]