Np mrd loader

Record Information
Version2.0
Created at2024-06-07 05:45:11 UTC
Updated at2024-11-01 01:35:41 UTC
NP-MRD IDNP0333384
Natural Product DOIhttps://doi.org/10.57994/2771
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalaroterphenyl A
Description Based on a literature review very few articles have been published on Talarotriphenyl A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H20O5
Average Mass364.3970 Da
Monoisotopic Mass364.13107 Da
IUPAC Name6-hydroxy-3,5-dimethoxy-4-phenyl-[1,1'-biphenyl]-2-yl acetate
Traditional Name6-hydroxy-3,5-dimethoxy-4-phenyl-[1,1'-biphenyl]-2-yl acetate
CAS Registry NumberNot Available
SMILES
COC1=C(C2=CC=CC=C2)C(OC)=C(OC(C)=O)C(=C1O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C22H20O5/c1-14(23)27-22-17(15-10-6-4-7-11-15)19(24)20(25-2)18(21(22)26-3)16-12-8-5-9-13-16/h4-13,24H,1-3H3
InChI KeyXCKVBIHQDKUVFG-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)355jk47@163.comSouth China Sea Institute of Oceanology, Chinese Academy of SciencesJian Cai2024-06-07View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)355jk47@163.comSouth China Sea Institute of Oceanology, Chinese Academy of SciencesJian Cai2024-06-07View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)355jk47@163.comSouth China Sea Institute of Oceanology, Chinese Academy of SciencesJian Cai2024-06-07View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)355jk47@163.comSouth China Sea Institute of Oceanology, Chinese Academy of SciencesJian Cai2024-06-07View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)355jk47@163.comSouth China Sea Institute of Oceanology, Chinese Academy of SciencesJian Cai2024-06-07View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp.
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.26ChemAxon
pKa (Strongest Acidic)9.82ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity102.37 m³·mol⁻¹ChemAxon
Polarizability38.47 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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