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Showing Compound curcumin 4',4''-O-β-D-digentiobioside (FDB030750)

Record Information
Version1.0
Creation date2015-05-07 20:00:24 UTC
Update date2019-11-26 03:21:53 UTC
Primary IDFDB030750
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecurcumin 4',4''-O-β-D-digentiobioside
Description5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Based on a literature review very few articles have been published on 5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.35 g/LALOGPS
logP-0.73ALOGPS
logP-4.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area412.82 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity235.24 m³·mol⁻¹ChemAxon
Polarizability101.36 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC45H60O26
IUPAC name5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one
InChI IdentifierInChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3
InChI KeyQQCCVSOGYVAKGY-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight1016.949
Monoisotopic Molecular Weight1016.337282052
Classification
Description Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentCurcuminoids
Alternative Parents
Substituents
  • Curcumin
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Acetal
  • Oxacycle
  • Enol
  • Ether
  • Organoheterocyclic compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ov-3202139014-e2e558fb298f5cfa74e42019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ou-0707059011-5021dcf5b54c8493bfb02019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02vl-0917023001-52ba0ea9fefe049838de2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014m-9621164013-24360dcf40674641d4e62019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024m-4911008015-1e3fd3fd75a6fefdae412019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00tf-6679328111-daac3dffa17590c8e4532019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0k9l-1102145091-7a684b868cfb793037fd2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-1301059041-6730ab2fee344df582ce2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9j-3419412740-96d2d8b5d59fded84df72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-7300497011-a7a0ba5072e844734c6d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0o7m-5101443094-9de2d629c0ecfb17ac972021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cmm-9302006123-5fb6bbce2caf081ba9a62021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
Processing...
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