Np mrd loader

Record Information
Version2.0
Created at2024-02-22 00:17:57 UTC
Updated at2024-09-03 04:19:33 UTC
NP-MRD IDNP0332539
Natural Product DOIhttps://doi.org/10.57994/1795
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrisconnatanone U
DescriptionPrisconnatanone U belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Prisconnatanone U.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H26O8
Average Mass394.4200 Da
Monoisotopic Mass394.16277 Da
IUPAC Name(2S,3R,4R)-3,4-dihydroxy-6,7,8,10,10-pentamethoxy-2-methyl-1,2,3,4,9,10-hexahydroanthracen-9-one
Traditional Name(5R,6R,7S)-5,6-dihydroxy-1,2,3,10,10-pentamethoxy-7-methyl-5,6,7,8-tetrahydroanthracen-9-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(=O)C3=C([C@@H](O)[C@H](O)[C@@H](C)C3)C2(OC)OC)C(OC)=C1OC
InChI Identifier
InChI=1S/C20H26O8/c1-9-7-10-14(17(23)15(9)21)20(27-5,28-6)11-8-12(24-2)18(25-3)19(26-4)13(11)16(10)22/h8-9,15,17,21,23H,7H2,1-6H3/t9-,15+,17+/m0/s1
InChI KeyHJXDWBRVVWEBAA-ABROLUODSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 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, 600 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, 600 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, 600 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, 600 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, 151 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
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aryl ketone
  • Anisole
  • Ketal
  • Alkyl aryl ether
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • 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
logP0.95ChemAxon
pKa (Strongest Acidic)13.27ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity100.53 m³·mol⁻¹ChemAxon
Polarizability40.69 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