Clausarinol (CHEM034518)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:58:51 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034518
Identification
Common NameClausarinol
ClassSmall Molecule
DescriptionClausarinol is found in citrus. Clausarinol is a constituent of a cross hybrid of Citrus paradisi (grapefruit) and Citrus tangerina (tangerine).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H30O6
Average Molecular Mass414.491 g/mol
Monoisotopic Mass414.204 g/mol
CAS Registry NumberNot Available
IUPAC Name5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one
Traditional Name5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-6H,7H-pyrano[3,2-g]chromen-2-one
SMILESCC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C
InChI IdentifierInChI=1S/C24H30O6/c1-9-22(3,4)13-11-12-16(25)14-17(26)20(27)24(7,8)30-19(14)15(23(5,6)10-2)18(12)29-21(13)28/h9-11,17,20,25-27H,1-2H2,3-8H3
InChI KeyAMSRLBLJHNYGNW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentLinear pyranocoumarins
Alternative Parents
Substituents
  • Linear pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • 1,2-diol
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.04 g/LALOGPS
logP3.57ALOGPS
logP3.76ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.47 m³·mol⁻¹ChemAxon
Polarizability44.94 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0009000000-b680b1f3e3f4e1e48ba6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-014i-1000039000-932d1b6e287c63a62612Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3006900000-5a02500280ee03c59ebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-6019100000-8af81cde97f01b4779aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ds-9013000000-d826f8bbfb8b0201f770Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1004900000-7a5cb1f0ae630268938cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03km-3109200000-25f39323763c1e07f4c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-6092000000-ef821a5f7afaea5b4759Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0004900000-f0af417df1488680e1ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0009200000-0bc9651c38d6a8e292f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-4049000000-7d2418b910c085200c4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-0005900000-a25abb48571d5139d6b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009400000-8cc3c7ad22a1db99981fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-0089000000-76a734fb179aa4b1c793Spectrum
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 IDHMDB0041407
FooDB IDFDB021349
Phenol Explorer IDNot Available
KNApSAcK IDC00054133
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015175
ChEBI ID168278
PubChem Compound ID15293564
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.