Viniferol A (CHEM030087)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:38:47 UTC
Update Date2016-11-09 01:19:00 UTC
Accession NumberCHEM030087
Identification
Common NameViniferol A
ClassSmall Molecule
DescriptionConstituent of wine grape Vitis vinifera 'Kyohou'. Viniferol A is found in alcoholic beverages and fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H42O12
Average Molecular Mass906.926 g/mol
Monoisotopic Mass906.268 g/mol
CAS Registry NumberNot Available
IUPAC Name10-(3,5-dihydroxyphenyl)-3,9,14,22-tetrakis(4-hydroxyphenyl)-8,23-dioxaheptacyclo[19.6.1.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁵,²⁰.0²⁴,²⁸]octacosa-1(27),4(12),5,7(11),15(20),16,18,24(28),25-nonaene-5,16,18,26-tetrol
Traditional Name10-(3,5-dihydroxyphenyl)-3,9,14,22-tetrakis(4-hydroxyphenyl)-8,23-dioxaheptacyclo[19.6.1.0²,¹³.0⁴,¹².0⁷,¹¹.0¹⁵,²⁰.0²⁴,²⁸]octacosa-1(27),4(12),5,7(11),15(20),16,18,24(28),25-nonaene-5,16,18,26-tetrol
SMILESOC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C1=C(C(C3C1C(C1=CC=C(O)C=C1)C1=C(C=C(O)C=C1O)C1C(OC4=C1C3=CC(O)=C4)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C(O)=C2
InChI IdentifierInChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-48-39(21-37(64)23-42(48)67-56(50)28-7-15-33(60)16-8-28)49-45(26-3-11-31(58)12-4-26)51-41(66)24-43-52(54(51)53(44)49)46(29-17-34(61)19-35(62)18-29)55(68-43)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H
InChI KeyLSNFJDFYAZDWFX-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.0012 g/LALOGPS
logP6.09ALOGPS
logP10.43ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)8.66ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area220.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity253.11 m³·mol⁻¹ChemAxon
Polarizability92.5 ųChemAxon
Number of Rings12ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000249-a6e77cc2665ca8d311edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0np0-0100301191-122708413dbe59380ac1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0600029520-214fe1878d2c5702c507Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000019-6e294e2dcb445d8d8f89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0100000179-7f0a2fb101fd8e442453Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p6-3110010390-ed99f34b5780dff686eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-45e09f595d89667842f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000049-dfe90a06ef20f0738440Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvr-5300002191-9f943253ed983329bf45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000009-96e2ac3bee01a09f7155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000139-d3c2276cf19c7de9b8bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h2v-1000000191-f7ea7a17f727de9f260fSpectrum
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 IDHMDB0036352
FooDB IDFDB015226
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID73819536
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.