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Record Information
Version2.0
Created at2024-02-21 04:27:30 UTC
Updated at2024-09-03 04:19:31 UTC
NP-MRD IDNP0332528
Natural Product DOIhttps://doi.org/10.57994/1784
Secondary Accession NumbersNone
Natural Product Identification
Common NameKinanthraquinone D
DescriptionKinanthraquinone D belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Kinanthraquinone D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H19NO7
Average Mass397.3830 Da
Monoisotopic Mass397.11615 Da
IUPAC Name(3Z)-4-(1,4-dihydroxy-5,6-dimethoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methylbut-3-enamide
Traditional Name(3Z)-4-(1,4-dihydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C(O)=CC(\C=C(\C)CC(N)=O)=C1O)C2=O
InChI Identifier
InChI=1S/C21H19NO7/c1-9(7-14(22)24)6-10-8-12(23)16-17(18(10)25)19(26)11-4-5-13(28-2)21(29-3)15(11)20(16)27/h4-6,8,23,25H,7H2,1-3H3,(H2,22,24)/b9-6-
InChI KeyIXKIQEQIAFLKDF-TWGQIWQCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View Spectrum
HMQC NMR[1H, 15N] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)Not AvailableRIKENKatsuyuki Sakai2024-02-21View 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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • Anthraquinone
  • 9,10-anthraquinone
  • Monoterpenoid
  • Aromatic monoterpenoid
  • Aryl ketone
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Fatty acyl
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Fatty amide
  • Beta-hydroxy ketone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Carboxamide group
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP2.98ChemAxon
pKa (Strongest Acidic)8.38ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area136.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.77 m³·mol⁻¹ChemAxon
Polarizability39.83 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