Record Information
Version1.0
Creation date2010-04-08 22:09:35 UTC
Update date2018-05-28 22:51:26 UTC
Primary IDFDB011331
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMoracin M
DescriptionIsolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin M is found in fruits.
CAS Number56317-21-6
Structure
Thumb
Synonyms
SynonymSource
5-(6-Hydroxy-1-benzofuran-2-yl)-1,3-benzenediolHMDB
5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediolHMDB
5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ciHMDB
5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diolHMDB
5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diolHMDB
6,3',5'-Trihydroxy-2-phenylbenzofuranHMDB
VeraphenolHMDB
Moracin mMeSH
5-(6-Hydroxy-1-benzofuran-2-yl)benzene-1,3-diolHMDB
1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-biospider
5-(6-hydroxy-1-benzofuran-2-yl)-1,3-benzenediolbiospider
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diolbiospider
5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CIdb_source
Moracin Mdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.67ALOGPS
logP2.79ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.86 m³·mol⁻¹ChemAxon
Polarizability25.08 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H10O4
IUPAC name5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
InChI IdentifierInChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H
InChI KeyLHPRYOJTASOZGJ-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1
Average Molecular Weight242.2268
Monoisotopic Molecular Weight242.057908808
Classification
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
  • Benzofuran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.42%; H 4.16%; O 26.42%DFC
Melting PointMp 275° (238-240°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data330 (e 27900) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID161549
ChEMBL IDCHEMBL512578
KEGG Compound IDNot Available
Pubchem Compound ID185848
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33307
CRC / DFC (Dictionary of Food Compounds) IDGNB20-J:GNB20-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00019309
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference