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Record Information
Version2.0
Created at2022-09-02 10:49:43 UTC
Updated at2022-09-02 10:49:43 UTC
NP-MRD IDNP0154066
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate
Description5,7-Bis(acetyloxy)-8-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 5,7-bis(acetyloxy)-4-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate is found in Stryphnodendron adstringens. Based on a literature review very few articles have been published on 5,7-bis(acetyloxy)-8-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate.
Structure
Thumb
Synonyms
ValueSource
5,7-Bis(acetyloxy)-8-[5,7-bis(acetyloxy)-3-[3,4,5-tris(acetyloxy)benzoyloxy]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoic acidGenerator
Chemical FormulaC76H66O38
Average Mass1587.3260 Da
Monoisotopic Mass1586.32321 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=CC(OC(C)=O)=C2C(C(OC(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC2=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=C(OC(C)=O)C=C(OC(C)=O)C2=C1OC(C(C2)OC(=O)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1
InChI Identifier
InChI=1S/C76H66O38/c1-29(77)95-49-25-52(97-31(3)79)64-53(26-49)111-68(46-19-57(101-35(7)83)71(108-42(14)90)58(20-46)102-36(8)84)74(114-76(94)48-23-61(105-39(11)87)73(110-44(16)92)62(24-48)106-40(12)88)66(64)65-54(98-32(4)80)28-51(96-30(2)78)50-27-63(112-75(93)47-21-59(103-37(9)85)72(109-43(15)91)60(22-47)104-38(10)86)67(113-69(50)65)45-17-55(99-33(5)81)70(107-41(13)89)56(18-45)100-34(6)82/h17-26,28,63,66-68,74H,27H2,1-16H3
InChI KeyMNUFDPQNIFVXAU-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
Stryphnodendron adstringensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • B-type proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Proanthocyanidin
  • Catechin gallate
  • Hydrolyzable tannin
  • Epigallocatechin
  • Catechin
  • Flavan-3-ol
  • Tannin
  • Flavan
  • Gallic acid or derivatives
  • 1-benzopyran
  • Benzoate ester
  • Chromane
  • Benzopyran
  • Phenol ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • 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
logP4.57ALOGPS
logS-6ALOGPS
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 Compound162999613
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]