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Record Information
Version2.0
Created at2022-09-12 08:17:13 UTC
Updated at2022-09-12 08:17:13 UTC
NP-MRD IDNP0326590
Secondary Accession NumbersNone
Natural Product Identification
Common Name8,8-dimethyl-10-[(2-methylbut-2-enoyl)oxy]-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate
Description8,8-Dimethyl-10-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. 8,8-dimethyl-10-[(2-methylbut-2-enoyl)oxy]-2-oxo-9h,10h-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate is found in Musineon divaricatum. 8,8-Dimethyl-10-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 3-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
8,8-Dimethyl-10-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 3-methylbut-2-enoic acidGenerator
Chemical FormulaC24H26O7
Average Mass426.4650 Da
Monoisotopic Mass426.16785 Da
IUPAC Name12,12-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,5,7,9-tetraen-13-yl 3-methylbut-2-enoate
Traditional Name12,12-dimethyl-14-[(2-methylbut-2-enoyl)oxy]-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,5,7,9-tetraen-13-yl 3-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CC=C(C)C(=O)OC1C(OC(=O)C=C(C)C)C(C)(C)OC2=CC=C3C=CC(=O)OC3=C12
InChI Identifier
InChI=1S/C24H26O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)28-20(15)19)31-24(5,6)22(21)29-18(26)12-13(2)3/h7-12,21-22H,1-6H3
InChI KeyPIEMWXYQJOKFCW-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
Musineon divaricatumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentAngular pyranocoumarins
Alternative Parents
Substituents
  • Angular pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Fatty acid ester
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Pyran
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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
logP4.63ALOGPS
logP5.09ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area88.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115.13 m³·mol⁻¹ChemAxon
Polarizability43.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]