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Record Information
Version2.0
Created at2022-04-27 23:23:07 UTC
Updated at2022-04-27 23:23:07 UTC
NP-MRD IDNP0052267
Secondary Accession NumbersNone
Natural Product Identification
Common Nameladanetin
DescriptionSorbifolin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, sorbifolin is considered to be a flavonoid lipid molecule. ladanetin is found in Adenocalymma alliaceum , Ambrosia ambrosioides, Anvillea garcinii, Balsamorhiza deltoidea, Calanticaria greggii, Dracocephalum tanguticum, Galeopsis ladanum, Garcinia andamanica, Halophila johnsonii, Heterotheca subaxillaris, Lagochilus leiacanthus, Lantana trifolia, Mentha piperita, Mentha pulegium , Mentha piperita , Ocimum americanum, Onopordon sibthorpianum, Origanum calcaratum, Origanum dictamnus , Origanum floribundum, Origanum majorana , Origanum microphyllum, Origanum onites , Origanum syriacum , Origanum vulgare subsp. Glandulosum , Origanum vulgare subsp. Hirtum , Pleocarphus revolutus, Pterogyne nitens, Pulicaria arabica, Sanbaria stellipila, Scoparia dulcis , Sorbaria sorbifolia , Sorbaria stellipila, Spathelia glabrescens, Spathelia sorbifolia and Thymus herba-barona . Sorbifolin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
5,6-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-oneMetaCyc
Chemical FormulaC16H12O6
Average Mass300.2660 Da
Monoisotopic Mass300.06339 Da
IUPAC Name5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
Traditional Namesorbifolin
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1O
InChI Identifier
InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
InChI KeyUWARRXZVZDFPQU-UHFFFAOYSA-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
Adenocalymma alliaceumPlant
Ambrosia ambrosioidesPlant
Anvillea garciniiPlant
Balsamorhiza deltoideaLOTUS Database
Calanticaria greggiiLOTUS Database
Dracocephalum tanguticumLOTUS Database
Galeopsis ladanumLOTUS Database
Garcinia andamanicaPlant
Halophila johnsoniiPlant
Heterotheca subaxillarisLOTUS Database
Lagochilus leiacanthusLOTUS Database
Lantana trifoliaLOTUS Database
Mentha piperitaLOTUS Database
Mentha pulegiumPlant
Mentha x piperitaPlant
Ocimum americanumLOTUS Database
Onopordon sibthorpianumPlant
Origanum calcaratumPlant
Origanum dictamnusPlant
Origanum floribundumPlant
Origanum majoranaPlant
Origanum microphyllumPlant
Origanum onitesPlant
Origanum syriacumPlant
Origanum vulgare subsp. GlandulosumPlant
Origanum vulgare subsp. HirtumPlant
Pleocarphus revolutusPlant
Pterogyne nitensPlant
Pulicaria arabicaLOTUS Database
Sanbaria stellipila-
Scoparia dulcisPlant
Sorbaria sorbifoliaPlant
Sorbaria stellipilaPlant
Spathelia glabrescensPlant
Spathelia sorbifoliaPlant
Thymus herba-baronaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP3.12ALOGPS
logP2.55ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.56ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.38 m³·mol⁻¹ChemAxon
Polarizability29.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound3084390
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available