Np mrd loader

Record Information
Version2.0
Created at2022-09-05 18:05:47 UTC
Updated at2022-09-05 18:05:47 UTC
NP-MRD IDNP0217673
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,18r,21s)-9,12,13,14-tetramethoxy-21-methyl-5,7,20-trioxapentacyclo[16.2.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶]henicosa-2(10),3,8,11(16),12,14-hexaene
Description(1R,18R,21S)-9,12,13,14-tetramethoxy-21-methyl-5,7,20-trioxapentacyclo[16.2.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶]Henicosa-2,4(8),9,11,13,15-hexaene belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (1r,18r,21s)-9,12,13,14-tetramethoxy-21-methyl-5,7,20-trioxapentacyclo[16.2.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶]henicosa-2(10),3,8,11(16),12,14-hexaene is found in Magnolia fraseri. Based on a literature review very few articles have been published on (1R,18R,21S)-9,12,13,14-tetramethoxy-21-methyl-5,7,20-trioxapentacyclo[16.2.1.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶]Henicosa-2,4(8),9,11,13,15-hexaene.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H26O7
Average Mass414.4540 Da
Monoisotopic Mass414.16785 Da
IUPAC Name(1R,18R,21S)-9,12,13,14-tetramethoxy-21-methyl-5,7,20-trioxapentacyclo[16.2.1.0^{2,10}.0^{4,8}.0^{11,16}]henicosa-2(10),3,8,11(16),12,14-hexaene
Traditional Name(1R,18R,21S)-9,12,13,14-tetramethoxy-21-methyl-5,7,20-trioxapentacyclo[16.2.1.0^{2,10}.0^{4,8}.0^{11,16}]henicosa-2(10),3,8,11(16),12,14-hexaene
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)[C@@H]1OC[C@H](C2)[C@@H]1C
InChI Identifier
InChI=1S/C23H26O7/c1-11-13-6-12-7-15(24-2)20(25-3)22(26-4)17(12)18-14(19(11)28-9-13)8-16-21(23(18)27-5)30-10-29-16/h7-8,11,13,19H,6,9-10H2,1-5H3/t11-,13-,19+/m0/s1
InChI KeyUMKWQFKMJHNWEV-MJLGCCKJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Magnolia fraseriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Dibenzocyclooctane lignan
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxolane
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen 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
logP3.29ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.17 m³·mol⁻¹ChemAxon
Polarizability43.25 ųChemAxon
Number of Rings5ChemAxon
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 Compound102049055
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]