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Record Information
Version2.0
Created at2022-04-28 21:01:51 UTC
Updated at2022-04-28 21:01:51 UTC
NP-MRD IDNP0075793
Secondary Accession NumbersNone
Natural Product Identification
Common NameSterequinone B
Description(1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]Octadeca-3(8),4,6,10-tetraene-18-carbaldehyde 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. Sterequinone B is found in Stereospermum colais and Stereospermum personatum . Based on a literature review very few articles have been published on (1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]Octadeca-3(8),4,6,10-tetraene-18-carbaldehyde.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H20O5
Average Mass352.3860 Da
Monoisotopic Mass352.13107 Da
IUPAC Name(1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde
Traditional Name(1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC=C2C(=O)C3=C[C@@H]4[C@@H]5CC[C@@]4(C)O[C@@]3(C(=O)C2=C1)[C@@]5(C)C=O
InChI Identifier
InChI=1S/C21H20O5/c1-19(10-22)14-6-7-20(2)15(14)9-16-17(23)12-5-4-11(25-3)8-13(12)18(24)21(16,19)26-20/h4-5,8-10,14-15H,6-7H2,1-3H3/t14-,15+,19-,20+,21-/m0/s1
InChI KeyXFCFDLBMHYILFS-XWIKCTEUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stereospermum colaisLOTUS Database
Stereospermum personatumPlant
Chemical Taxonomy
Description 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
  • Naphthopyranone
  • Naphthopyran
  • Tetralin
  • Naphthalene
  • Aryl alkyl ketone
  • Aryl ketone
  • Quinone
  • Anisole
  • Pyranone
  • Oxepane
  • Alkyl aryl ether
  • Pyran
  • Oxane
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.99ALOGPS
logP2.06ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity94.68 m³·mol⁻¹ChemAxon
Polarizability34.99 ųChemAxon
Number of Rings5ChemAxon
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 Compound162849710
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available