Moracin G (CHEM027548)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:48:34 UTC
Update Date2016-11-09 01:18:29 UTC
Accession NumberCHEM027548
Identification
Common NameMoracin G
ClassSmall Molecule
DescriptionIsolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin G is found in mulberry and fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-(7,10-Dihydro-8-methylfuro[2,3-g][1]benzoxepin-2-yl)-1,3-benzenediol, 9ciHMDB
Chemical FormulaC19H16O4
Average Molecular Mass308.328 g/mol
Monoisotopic Mass308.105 g/mol
CAS Registry Number73338-86-0
IUPAC Name5-{12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol
Traditional Name5-{12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol
SMILESCC1=CCC2=C(OC1)C=CC1=C2OC(=C1)C1=CC(O)=CC(O)=C1
InChI IdentifierInChI=1S/C19H16O4/c1-11-2-4-16-17(22-10-11)5-3-12-8-18(23-19(12)16)13-6-14(20)9-15(21)7-13/h2-3,5-9,20-21H,4,10H2,1H3
InChI KeyPRQYZCKJWCQXNM-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
  • 7-prenylated 2-arybenzofuran
  • 2-phenylbenzofuran
  • Phenylbenzofuran
  • Benzoxepine
  • Benzofuran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen 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 Solubility0.065 g/LALOGPS
logP4.04ALOGPS
logP3.9ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.09 m³·mol⁻¹ChemAxon
Polarizability33.78 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, Positivesplash10-0a4l-0793000000-45ec2538b56e597d9ad7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0fki-6229800000-f73d1d0098bbf2cc4bf9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-05c1f290ec7d5f9f429fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0149000000-c593f562e3d98c6e4631Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-7890000000-4d5461f54271e3f8386dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-5fd927753781ab29e661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029000000-0aaa84fc32d7a35e9f5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r3-0290000000-a1b27feeea4045d01580Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-ef1f239e78dae6671d0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0139000000-a1a09cc0067f03a71ddfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0109-0090000000-a35d196ef20b02b406e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-f7e77fb1a377e56b8e6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-0dbeb214694cc7fa9352Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-0591000000-298ef23bb607dd8fda5bSpectrum
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 IDHMDB0033314
FooDB IDFDB011338
Phenol Explorer IDNot Available
KNApSAcK IDC00036152
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4478096
ChEBI IDNot Available
PubChem Compound ID5319890
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.