Np mrd loader

Record Information
Version1.0
Created at2024-02-22 00:03:17 UTC
Updated at2024-05-04 00:30:01 UTC
NP-MRD IDNP0332531
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrisconnatanone S
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H20O7
Average Mass348.3510 Da
Monoisotopic Mass348.12090 Da
IUPAC Name(1R,2R,3S)-1,2-dihydroxy-5,6,7-trimethoxy-3-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione
Traditional Name(1R,2R,3S)-1,2-dihydroxy-5,6,7-trimethoxy-3-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C(OC)=C2C(=O)C3=C([C@@H](O)[C@H](O)[C@@H](C)C3)C(=O)C2=C1
InChI Identifier
InChI=1S/C18H20O7/c1-7-5-8-11(16(22)13(7)19)14(20)9-6-10(23-2)17(24-3)18(25-4)12(9)15(8)21/h6-7,13,16,19,22H,5H2,1-4H3/t7-,13+,16+/m0/s1
InChI KeyJLZIHCPLDFQVIX-DGSMXYGBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 400.132470967 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.623834034 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800.23494142 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400.132470967 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.623834034 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800.23494142 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
tetrandra
      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
logP0.3ChemAxon
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area102.29 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.04 m³·mol⁻¹ChemAxon
Polarizability35.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Chen X, Guan J, Zhang C, Li S, Zang Y, Chen J, Jin H, Lai F, Zhang D: Previously undescribed tetrahydroanthraquinones from Prismatomeris tetrandra (roxb.) K. Schum with antitumor cell proliferation activities. Phytochemistry. 2024 Apr;220:113995. doi: 10.1016/j.phytochem.2024.113995. Epub 2024 Feb 1. [PubMed:38307313 ]