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Record Information
Version2.0
Created at2022-04-28 00:00:50 UTC
Updated at2022-04-28 00:00:50 UTC
NP-MRD IDNP0053321
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[3,4-Dihydro-8-hydroxy-2,2-dimethyl-5-(3-methyl-2-butenyl)-2H-1-benzopyran-6-yl]-8-(1,1-dimethyl-2-propenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
DescriptionBroussoflavonol e belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position. Thus, broussoflavonol e is considered to be a flavonoid. 2-[3,4-Dihydro-8-hydroxy-2,2-dimethyl-5-(3-methyl-2-butenyl)-2H-1-benzopyran-6-yl]-8-(1,1-dimethyl-2-propenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one is found in Broussonetia papyrifera . 2-[3,4-Dihydro-8-hydroxy-2,2-dimethyl-5-(3-methyl-2-butenyl)-2H-1-benzopyran-6-yl]-8-(1,1-dimethyl-2-propenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one was first documented in 2019 (PMID: 30868817). Based on a literature review very few articles have been published on Broussoflavonol e.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H34O7
Average Mass506.5950 Da
Monoisotopic Mass506.23045 Da
IUPAC Name3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-yl]-8-(2-methylbut-3-en-2-yl)-4H-chromen-4-one
Traditional Namebroussoflavonol E
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C(C=C(O)C2=C1CCC(C)(C)O2)C1=C(O)C(=O)C2=C(O)C=C(O)C(=C2O1)C(C)(C)C=C
InChI Identifier
InChI=1S/C30H34O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,13-14,31-33,35H,1,10-12H2,2-7H3
InChI KeyMROPLXAKUPCFHK-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
Broussonetia papyriferaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent2'-prenylated flavones
Alternative Parents
Substituents
  • 2'-prenylated flavone
  • 3'-prenylated flavone
  • Pyranoflavonoid
  • 3-hydroxyflavone
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP5.31ALOGPS
logP6.9ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)6.17ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity145.87 m³·mol⁻¹ChemAxon
Polarizability55.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00005088
Chemspider ID24845004
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14542431
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Lou Y, Su SY, Li YN, Lei C, Li JY, Hou AJ: [Flavonoids with PTP1B inhibition from Broussonetia papyrifera]. Zhongguo Zhong Yao Za Zhi. 2019 Jan;44(1):88-94. doi: 10.19540/j.cnki.cjcmm.2019.0002. [PubMed:30868817 ]