Np mrd loader

Record Information
Version2.0
Created at2024-02-22 12:39:12 UTC
Updated at2024-09-03 04:19:37 UTC
NP-MRD IDNP0332559
Natural Product DOIhttps://doi.org/10.57994/1817
Secondary Accession NumbersNone
Natural Product Identification
Common Name7, 7'-di-O-demethyl-3, 8'-bisiderin
Description7, 7'-Di-O-demethyl-3, 8'-bisiderin belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Based on a literature review very few articles have been published on 7, 7'-di-O-demethyl-3, 8'-bisiderin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H18O8
Average Mass410.3780 Da
Monoisotopic Mass410.10017 Da
IUPAC Name7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-[3,8'-bichromene]-2,2'-dione
Traditional Name7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-[3,8'-bichromene]-2,2'-dione
CAS Registry NumberNot Available
SMILES
COC1=CC(=O)OC2=C1C(C)=CC(O)=C2C1=C(OC)C2=C(OC1=O)C=C(O)C=C2C
InChI Identifier
InChI=1S/C22H18O8/c1-9-5-11(23)7-14-17(9)20(28-4)19(22(26)29-14)18-12(24)6-10(2)16-13(27-3)8-15(25)30-21(16)18/h5-8,23-24H,1-4H3
InChI KeyCKTXXSDQIWOJIN-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassPyranoisoflavonoids
Direct ParentPyranoisoflavonoids
Alternative Parents
Substituents
  • Pyranoisoflavonoid
  • Hydroxyisoflavonoid
  • Isoflav-3-enone skeleton
  • Hydroxycoumarin
  • 7-hydroxycoumarin
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Fatty acid ester
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP2.4ChemAxon
pKa (Strongest Acidic)6.61ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity108.82 m³·mol⁻¹ChemAxon
Polarizability40.75 ųChemAxon
Number of Rings4ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available