Moracin P (CHEM033530)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:14:24 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033530
Identification
Common NameMoracin P
ClassSmall Molecule
DescriptionConstituent of Morus alba (white mulberry). Moracin P is found in mulberry and fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(-)-Moracin pHMDB
5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9ciHMDB
Moracin pMeSH
Chemical FormulaC19H18O5
Average Molecular Mass326.343 g/mol
Monoisotopic Mass326.115 g/mol
CAS Registry Number102841-46-3
IUPAC Name5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol
Traditional Name5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol
SMILESCC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1
InChI IdentifierInChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3
InChI KeyQFUCSEIKNTUPPA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • 2-phenylbenzofuran
  • Phenylbenzofuran
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Resorcinol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Furan
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.11 g/LALOGPS
logP3.5ALOGPS
logP3.04ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.67 m³·mol⁻¹ChemAxon
Polarizability35.71 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0a4i-0194000000-f280dcf5cf149d3a63e8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-004i-4020690000-1b0055d4d578b57ac590Spectrum
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
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0r03-0197000000-865c92324442e6f95288Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0r03-0197000000-865c92324442e6f95288Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0049000000-c9bdff25f9ad82c8f059Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0091000000-0eee2fcaee96474d7bd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015i-5290000000-fe0859239e96b6979287Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-89c3fed4746fc3673999Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-7069000000-39be0acb11f935b966ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pcc-2090000000-2e48f564c0583da72cafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-efaf5faee85b592bf780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0059000000-c5937d21f8e2a8c4ff5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-0091000000-37b44b851aa5f5b40848Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-eb4115fb4604aff3db3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0089000000-c89ae93f6774b4913656Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1191000000-33867cb777bf372fe4f4Spectrum
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 IDHMDB0040315
FooDB IDFDB020038
Phenol Explorer IDNot Available
KNApSAcK IDC00036158
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID23267518
ChEBI IDNot Available
PubChem Compound ID14539884
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.