Showing Compound Card for Luteoforol (CDB005183)

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Record Information
Version1.0
Created at2020-04-17 19:17:41 UTC
Updated at2020-11-18 16:39:29 UTC
CannabisDB IDCDB005183
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameLuteoforol
DescriptionLuteoforol belongs to the class of organic compounds known as flavan-4-ols. These are flavans that bear and hydroxyl group at position 4 (B ring), but not at the 3-position. Thus, luteoforol is considered to be a flavonoid lipid molecule. Luteoforol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Luteoforol has been detected, but not quantified in, a few different foods, such as cereals and cereal products, corns, and fats and oils. This could make luteoforol a potential biomarker for the consumption of these foods. Luteoforol is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol, 9ciHMDB
3-DeoxyleucocyanidinHMDB
Chemical FormulaC15H14O6
Average Molecular Weight290.27
Monoisotopic Molecular Weight290.079
IUPAC Name2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
Traditional Nameluteoforol
CAS Registry Number24897-98-1
SMILES
OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2
InChI KeyFSYDWKPCKNCRDI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavan-4-ols. These are flavans that bear and hydroxyl group at position 4 (B ring), but not at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentFlavan-4-ols
Alternative Parents
Substituents
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 4-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-4-ol
  • Hydroxyflavonoid
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
logP0.88ALOGPS
logP1.57ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.11 m³·mol⁻¹ChemAxon
Polarizability28.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLuteoforol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0229-0690000000-42748e5ea1f9f695bfc2Spectrum
Predicted GC-MSLuteoforol, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1000059000-16d25283a16dfdfba63bSpectrum
Predicted GC-MSLuteoforol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0390000000-2cb6c494ca52e6618cf82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0950000000-59abc4655bf0b9846d3f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-6900000000-29a9cc08154e3fce2bb92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-2af1eb9239bc4794a0022017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0790000000-713050dc25bb982c8a122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1920000000-29257e52982c8b9028652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-2d980c515d025d58a6fa2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sr-0790000000-aac95123b01f8aebe4df2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w4v-2940000000-0675c5b09e5bc76b110e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-2e7cd68bdc9337f52d942021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vo-0490000000-d17fde9a846f2a281b0d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cei-1940000000-d90e0bc040e3f44d7a272021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041310
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021229
KNApSAcK IDC00008977
Chemspider ID102562
KEGG Compound IDC05907
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLuteoforol
METLIN IDNot Available
PubChem Compound114505
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available