Albanin H (CHEM027911)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:04:46 UTC
Update Date2016-11-09 01:18:34 UTC
Accession NumberCHEM027911
Identification
Common NameAlbanin H
ClassSmall Molecule
DescriptionAlbanin H is found in fruits. Albanin H is a constituent of Morus alba (white mulberry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC50H48O12
Average Molecular Mass840.909 g/mol
Monoisotopic Mass840.315 g/mol
CAS Registry NumberNot Available
IUPAC Name2-(2,4-dihydroxyphenyl)-8-{5-[(E)-2-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-8-yl]ethenyl]-3,5-dimethylcyclohex-2-en-1-yl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Traditional Name2-(2,4-dihydroxyphenyl)-8-{5-[(E)-2-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxochromen-8-yl]ethenyl]-3,5-dimethylcyclohex-2-en-1-yl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one
SMILESCC(C)=CCC1=C(OC2=C(\C=C\C3(C)CC(C=C(C)C3)C3=C4OC(=C(CC=C(C)C)C(=O)C4=C(O)C=C3O)C3=C(O)C=C(O)C=C3)C(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1
InChI IdentifierInChI=1S/C50H48O12/c1-24(2)7-11-33-44(59)42-39(57)20-37(55)32(48(42)61-46(33)30-13-9-28(51)18-35(30)53)15-16-50(6)22-26(5)17-27(23-50)41-38(56)21-40(58)43-45(60)34(12-8-25(3)4)47(62-49(41)43)31-14-10-29(52)19-36(31)54/h7-10,13-21,27,51-58H,11-12,22-23H2,1-6H3/b16-15+
InChI KeyNYWCVTMERWKLGP-FOCLMDBBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent8-prenylated flavones
Alternative Parents
Substituents
  • 3-prenylated flavone
  • 8-prenylated flavone
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Resorcinol
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.00096 g/LALOGPS
logP6.48ALOGPS
logP10.38ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)6.16ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area214.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity241.88 m³·mol⁻¹ChemAxon
Polarizability90.44 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-0002300590-2889a50b70622d8f5908Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1005900540-ca6c841a0f7464c8fd6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1115918830-e1136234d2c3a42e4212Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000090-a295728fe3a4039b1c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0001101690-60a2f6fbea2e5f3c9122Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-0521511920-0d9ef7deee9cab849941Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000090-d58d7b84d66ebdee7b24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000000090-d58d7b84d66ebdee7b24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-0090024020-956a3687ec11daef4155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-f94a1b295a930f73d749Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-f94a1b295a930f73d749Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0150009060-7f1dffd52e757a94b06dSpectrum
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 IDHMDB0033754
FooDB IDFDB011889
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013662
ChEBI IDNot Available
PubChem Compound ID131751486
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.