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Showing Compound Gancaonin C (FDB017746)

Record Information
Version1.0
Creation date2010-04-08 22:13:17 UTC
Update date2019-11-26 03:15:09 UTC
Primary IDFDB017746
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGancaonin C
DescriptionGancaonin C belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, gancaonin C is considered to be a flavonoid. Gancaonin C has been detected, but not quantified in, herbs and spices. This could make gancaonin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gancaonin C.
CAS Number124596-87-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP3.14ALOGPS
logP3.52ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)6.42ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.7 m³·mol⁻¹ChemAxon
Polarizability37.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H18O6
IUPAC name5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(4-hydroxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17(24)18-19(25)15(10-26-20(14)18)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+
InChI KeyMEADLGUPYQNUNF-BIIKFXOESA-N
Isomeric SMILESC\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1
Average Molecular Weight354.3533
Monoisotopic Molecular Weight354.110338308
Classification
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Hydroxyisoflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGancaonin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g0-0129000000-a994afdf666caefb3fb3Spectrum
Predicted GC-MSGancaonin C, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-1000049000-01447d646af1b4f9824fSpectrum
Predicted GC-MSGancaonin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGancaonin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1019000000-78071afca389dee70a342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-5049000000-fce241742378cc09b2282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-106u-9132000000-b1b944bb27082611d8792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-cfedfd65e9c2273075c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-1029000000-2132ae7030a132f83efa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9654000000-82fd78131f5acc0df1552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-0089000000-b40838ed414ef91b2ca82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0091000000-86fe2b6d10d33233fee62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l5-1291000000-4a59af8a780b9db977222021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0009000000-2686b4e6124bd3f363bd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0019000000-80fb6953cd4f4d9086b82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0593000000-08c76ad2b1ec5fbd1f142021-09-24View Spectrum
NMRNot Available
ChemSpider ID4953490
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6450959
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38395
CRC / DFC (Dictionary of Food Compounds) IDKZX29-W:KZX29-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00009902
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