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Record Information
Version2.0
Created at2022-04-27 23:42:05 UTC
Updated at2022-04-27 23:42:06 UTC
NP-MRD IDNP0052761
Secondary Accession NumbersNone
Natural Product Identification
Common NameTricetin 3'-sulfate
DescriptionTricetin 3'-sulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Tricetin 3'-sulfate is found in Lachenalia unifolia. Tricetin 3'-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
Tricetin 3'-sulfuric acidGenerator
Tricetin 3'-sulphateGenerator
Tricetin 3'-sulphuric acidGenerator
Chemical FormulaC15H10O10S
Average Mass382.3000 Da
Monoisotopic Mass381.99947 Da
IUPAC Name[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dihydroxyphenyl]oxidanesulfonic acid
Traditional Nametricetin 3'-sulfate
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C15H10O10S/c16-7-3-8(17)14-9(18)5-11(24-12(14)4-7)6-1-10(19)15(20)13(2-6)25-26(21,22)23/h1-5,16-17,19-20H,(H,21,22,23)
InChI KeyALWPMYZSGIZWBM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lachenalia unifoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavones
Alternative Parents
Substituents
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Chromone
  • Phenylsulfate
  • 1-benzopyran
  • Benzopyran
  • Arylsulfate
  • Catechol
  • Phenoxy compound
  • Phenol
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP0.84ALOGPS
logP2.27ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.87 m³·mol⁻¹ChemAxon
Polarizability33.92 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