3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin (CHEM024742)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:53:48 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024742
Identification
Common Name3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin
ClassSmall Molecule
Description3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin is found in herbs and spices. 3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin is isolated from roots of Ruta graveolens (rue
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(1,1-Dimethylallyl)-8-(3,3-dimethylallyl)xanthyletinHMDB
Chemical FormulaC24H28O3
Average Molecular Mass364.477 g/mol
Monoisotopic Mass364.204 g/mol
CAS Registry Number30310-55-5
IUPAC Name8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one
Traditional Name8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one
SMILESCC(C)=CCC1=C2OC(=O)C(=CC2=CC2=C1OC(C)(C)C=C2)C(C)(C)C=C
InChI IdentifierInChI=1S/C24H28O3/c1-8-23(4,5)19-14-17-13-16-11-12-24(6,7)27-21(16)18(10-9-15(2)3)20(17)26-22(19)25/h8-9,11-14H,1,10H2,2-7H3
InChI KeyPIOKBHKPGZHPHS-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
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.00069 g/LALOGPS
logP6.16ALOGPS
logP5.98ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.81 m³·mol⁻¹ChemAxon
Polarizability42.58 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-2029000000-11e448126c2baf34ab60Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1019000000-a5325a38f897a5ea3022Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-3029000000-77e4055c7a0c201d549eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9084000000-a311ba203e727f66c071Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0019000000-c6dadfe61d40c2ff81d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0049000000-e591a6c2e9c4f7384225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-4093000000-856a3d4eacb4e6c91f26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-0029000000-1dd0dc5913eddf8d7e0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-3069000000-e6a27f7a34ae07d5d5c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0694-3094000000-aaa95ed4437973325630Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-dc6ab8188c3cddd5242cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0019000000-550ce1f7630612b7e683Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fc0-0092000000-1a6a0e8197e2857c5c7aSpectrum
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 IDHMDB0030730
FooDB IDFDB002656
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10297786
ChEBI ID174872
PubChem Compound ID14604074
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.