Np mrd loader

Record Information
Version1.0
Created at2022-09-12 13:22:23 UTC
Updated at2022-09-12 13:22:23 UTC
NP-MRD IDNP0329200
Secondary Accession NumbersNone
Natural Product Identification
Common Name{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-trien-4-yl}acetic acid
Description2-{11-Acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(13),9,11-trien-4-yl}acetic acid belongs to the class of organic compounds known as homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3. {11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-trien-4-yl}acetic acid is found in Penicillium crustosum. Based on a literature review very few articles have been published on 2-{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(13),9,11-trien-4-yl}acetic acid.
Structure
Thumb
Synonyms
ValueSource
2-{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0,]trideca-1(13),9,11-trien-4-yl}acetateGenerator
Chemical FormulaC26H26O11
Average Mass514.4830 Da
Monoisotopic Mass514.14751 Da
IUPAC Name2-{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-trien-4-yl}acetic acid
Traditional Name{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-trien-4-yl}acetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(C)=C(O)C(CC23CC4=C(O)C(=CC(C)=C4OC2(O)C(CC(O)=O)OC3=O)C(C)=O)=C1O
InChI Identifier
InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)
InChI KeyBZMBZYHOJLRPNO-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
Penicillium crustosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassHomoisoflavonoids
Sub ClassNot Available
Direct ParentHomoisoflavonoids
Alternative Parents
Substituents
  • Homoisoflavonoid
  • Alkyl-phenylketone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Acetophenone
  • Phenylketone
  • Benzoyl
  • O-cresol
  • P-cresol
  • Resorcinol
  • Aryl ketone
  • Aryl alkyl ketone
  • Toluene
  • Phenol
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Monocyclic benzene moiety
  • Oxolane
  • Vinylogous acid
  • Lactone
  • Ketone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • 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
logP3.96ChemAxon
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area187.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.94 m³·mol⁻¹ChemAxon
Polarizability50.89 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound77987388
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]