Np mrd loader

Record Information
Version2.0
Created at2024-02-22 00:14:41 UTC
Updated at2024-09-03 04:19:32 UTC
NP-MRD IDNP0332537
Natural Product DOIhttps://doi.org/10.57994/1793
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrisconnatanone V
DescriptionPrisconnatanone V belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Prisconnatanone V was first documented in 2024 (PMID: 38307313). Based on a literature review very few articles have been published on Prisconnatanone V.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H24O7
Average Mass364.3940 Da
Monoisotopic Mass364.15220 Da
IUPAC Name(1R,2R,3S)-5,6,7,9-tetramethoxy-3-methyl-1,2,3,4-tetrahydroanthracene-1,2,10-triol
Traditional Name(1R,2R,3S)-5,6,7,9-tetramethoxy-3-methyl-1,2,3,4-tetrahydroanthracene-1,2,10-triol
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C(OC)=C2C(O)=C3C[C@H](C)[C@@H](O)[C@H](O)C3=C(OC)C2=C1
InChI Identifier
InChI=1S/C19H24O7/c1-8-6-9-12(16(22)14(8)20)17(24-3)10-7-11(23-2)18(25-4)19(26-5)13(10)15(9)21/h7-8,14,16,20-22H,6H2,1-5H3/t8-,14+,16+/m0/s1
InChI KeyONLILZJKRSQXPM-OJYXWISLSA-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
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
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
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 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 Chen2024-02-22View 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, 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
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
tetrandra
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • Tetralin
  • Anisole
  • Alkyl aryl ether
  • Cyclic alcohol
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP1.54ChemAxon
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.17 m³·mol⁻¹ChemAxon
Polarizability37.98 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