Fragransin D1 (CHEM027729)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:56:25 UTC
Update Date2016-11-09 01:18:31 UTC
Accession NumberCHEM027729
Identification
Common NameFragransin D1
ClassSmall Molecule
DescriptionFragransin D2 is found in herbs and spices. Fragransin D2 is a constituent of Myristica fragrans (nutmeg).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-Fragransin D1HMDB
4'-Hydroxy-3,3',4,5-tetramethoxy-7,7'-epoxylignanHMDB
Chemical FormulaC22H28O6
Average Molecular Mass388.454 g/mol
Monoisotopic Mass388.189 g/mol
CAS Registry Number114394-21-7
IUPAC Name4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol
Traditional Name4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol
SMILESCOC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1
InChI IdentifierInChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3
InChI KeyXEDYWOVSWKYCOS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassFuranoid lignans
Sub ClassTetrahydrofuran lignans
Direct Parent7,7'-epoxylignans
Alternative Parents
Substituents
  • 7,7p-epoxylignan
  • Dibenzylbutane lignan skeleton
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0072 g/LALOGPS
logP3.99ALOGPS
logP3.89ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.38 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity105.9 m³·mol⁻¹ChemAxon
Polarizability42.25 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001u-0942000000-c9cb530494693c2563a0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0012-1390300000-5411c58863f67fdfaa08Spectrum
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, Positivesplash10-000i-3229000000-394e1d32f59fc10782c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9i-3496000000-57d8c97e206f103bc8edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9722000000-5ee1b3689995e4e51805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0109000000-c261902255338e270ab1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0019000000-3c4234e68dc0cca33cf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059l-4469000000-9912ad2f6cb8ac30d591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-7f16ac45973a6479b3e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0129000000-9db96cb87a47cb62c6e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0096000000-24ace37405ab53b0c577Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-ea467ab23f4d3a0b2ad5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1779000000-0e2578cb2fb0c6d117b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1793000000-244a1ae0d4b353a62ed2Spectrum
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 IDHMDB0033539
FooDB IDFDB011601
Phenol Explorer IDNot Available
KNApSAcK IDC00024171
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013627
ChEBI ID175946
PubChem Compound ID14015414
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.