Np mrd loader

Record Information
Version2.0
Created at2024-02-22 00:12:08 UTC
Updated at2024-09-03 04:19:32 UTC
NP-MRD IDNP0332536
Natural Product DOIhttps://doi.org/10.57994/1792
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrisconnatanone L
Description Prisconnatanone L was first documented in 2024 (PMID: 38307313). Based on a literature review very few articles have been published on Prisconnatanone L.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H18O6
Average Mass318.3250 Da
Monoisotopic Mass318.11034 Da
IUPAC Name(2R,3R)-3,6-dihydroxy-5,7-dimethoxy-2-methyl-1,2,3,4,9,10-hexahydroanthracene-9,10-dione
Traditional Name(6R,7R)-2,7-dihydroxy-1,3-dimethoxy-6-methyl-5,6,7,8-tetrahydroanthracene-9,10-dione
CAS Registry NumberNot Available
SMILES
COC1=C(O)C(OC)=C2C(=O)C3=C(C[C@@H](C)[C@H](O)C3)C(=O)C2=C1
InChI Identifier
InChI=1S/C17H18O6/c1-7-4-8-9(5-11(7)18)15(20)13-10(14(8)19)6-12(22-2)16(21)17(13)23-3/h6-7,11,18,21H,4-5H2,1-3H3/t7-,11-/m1/s1
InChI KeyDIXOWPOHOMQKDF-RDDDGLTNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_NOESY NMR1H NMR Spectrum (1D, 600 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 Chen2024-02-22View Spectrum
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 Chen2024-02-22View 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 Chen2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)chenxinyi@imm.ac.cnInstitute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical CollegeXinyi Chen2024-02-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP1.07ChemAxon
pKa (Strongest Acidic)7.36ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity83.35 m³·mol⁻¹ChemAxon
Polarizability32.68 ųChemAxon
Number of Rings3ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available