Nodakenetic (CHEM025431)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:23:38 UTC
Update Date2016-11-09 01:18:05 UTC
Accession NumberCHEM025431
Identification
Common NameNodakenetic
ClassSmall Molecule
DescriptionA marmesin with R-configuration.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-MarmesinChEBI
(R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-oneChEBI
MarmesinMeSH
Marmesin, (R)-isomerMeSH
NodakenetinMeSH
Chemical FormulaC14H14O4
Average Molecular Mass246.262 g/mol
Monoisotopic Mass246.089 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name(-)-marmesin
SMILES[H][C@@]1(CC2=C(O1)C=C1OC(=O)C=CC1=C2)C(C)(C)O
InChI IdentifierInChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1
InChI KeyFWYSBEAFFPBAQU-GFCCVEGCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP1.98ALOGPS
logP1.73ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.34 m³·mol⁻¹ChemAxon
Polarizability25.7 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0090000000-1e79c1f020b61645f076Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0190000000-40afedd63981faa16804Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-3940000000-dbf2f2671711a438ee87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-d67ae6a47c04aa84c49bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0390000000-47033284f5fc203ed7aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003i-1940000000-2854bff13b00322ef7e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-9c784d3e69b8766c47d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0090000000-c8a0d2a152848bb3c37fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-1920000000-32b8f235651555b3be9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-4a890656b917e493d11cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0290000000-5205e328ccf3efb9b832Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0940000000-3a3ced09e58d628073e4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302268
FooDB IDFDB003969
Phenol Explorer IDNot Available
KNApSAcK IDC00002485
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24509
ChEBI ID132623
PubChem Compound IDNot Available
Kegg Compound IDC09278
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17703773
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18058380
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18661821
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19431019
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19572262
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20822011
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22715728
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24696544
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25068578
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=25340301
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26152875
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=27444348