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Record Information
Version2.0
Created at2022-09-04 07:56:07 UTC
Updated at2022-09-04 07:56:07 UTC
NP-MRD IDNP0191103
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,10,13,15,16-pentahydroxy-8-methoxy-3-methyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphen-14-one
Description1,10,13,15,16-Pentahydroxy-8-methoxy-3-methyl-7,10,11,12,13,14-hexahydro-6H-9-oxa-2-azahexaphen-14-one belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 1,10,13,15,16-pentahydroxy-8-methoxy-3-methyl-7,10,11,12,13,14-hexahydro-6H-9-oxa-2-azahexaphen-14-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H23NO8
Average Mass477.4690 Da
Monoisotopic Mass477.14237 Da
IUPAC Name1,10,13,15,16-pentahydroxy-8-methoxy-3-methyl-7,10,11,12,13,14-hexahydro-6H-9-oxa-2-azahexaphen-14-one
Traditional Name1,10,13,15,16-pentahydroxy-8-methoxy-3-methyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphen-14-one
CAS Registry NumberNot Available
SMILES
COC1=C2OC3=C(C(O)CCC3O)C(=O)C2=C(O)C2=C1CCC1=C2C(O)=C2C(O)=NC(C)=CC2=C1
InChI Identifier
InChI=1S/C26H23NO8/c1-9-7-11-8-10-3-4-12-17(15(10)20(30)16(11)26(33)27-9)21(31)19-22(32)18-13(28)5-6-14(29)24(18)35-25(19)23(12)34-2/h7-8,13-14,28-31H,3-6H2,1-2H3,(H,27,33)
InChI KeyZDXPKADCJMJMCQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthones
Alternative Parents
Substituents
  • Xanthone
  • Naphthopyranone
  • Phenanthrene
  • Naphthopyran
  • 1-naphthol
  • Chromone
  • Naphthalene
  • Isoquinoline
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Methylpyridine
  • Hydroxypyridine
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Pyridine
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Polyol
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • 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
logP2.75ChemAxon
pKa (Strongest Acidic)7.26ChemAxon
pKa (Strongest Basic)1.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.57 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity126.68 m³·mol⁻¹ChemAxon
Polarizability49.71 ųChemAxon
Number of Rings6ChemAxon
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 Compound162986451
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]