Antibiotic GR 95647X (CHEM027309)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:39:25 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027309
Identification
Common NameAntibiotic GR 95647X
ClassSmall Molecule
DescriptionAntibiotic GR 95647X is a constituent of Eucalyptus globulus (Tasmanian blue gum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GR 95647XHMDB
Chemical FormulaC26H36O6
Average Molecular Mass444.560 g/mol
Monoisotopic Mass444.251 g/mol
CAS Registry NumberNot Available
IUPAC Name2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,3-trimethyl-decahydrocyclopropa[e]inden-3-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde
Traditional Name2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,3-trimethyl-octahydrocyclopropa[e]inden-3-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde
SMILESCC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CC2C3C(CC(O)C2C1)C3(C)C
InChI IdentifierInChI=1S/C26H36O6/c1-12(2)6-17(20-23(31)15(10-27)22(30)16(11-28)24(20)32)26(5)8-13-14(9-26)21-18(7-19(13)29)25(21,3)4/h10-14,17-19,21,29-32H,6-9H2,1-5H3
InChI KeyUYWXWYBEHLAUEW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenetriols and derivatives
Direct ParentAcylphloroglucinols and derivatives
Alternative Parents
Substituents
  • Acylphloroglucinol derivative
  • Aromatic monoterpenoid
  • Carane monoterpenoid
  • Monoterpenoid
  • Hydroxybenzaldehyde
  • Benzaldehyde
  • Benzoyl
  • Aryl-aldehyde
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.028 g/LALOGPS
logP3.47ALOGPS
logP6.91ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.68ChemAxon
pKa (Strongest Basic)-0.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.94 m³·mol⁻¹ChemAxon
Polarizability48.49 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wor-8846900000-afbbb33e18c306794754Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00kb-6600319000-2e4d2c1657ca15bde6f5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0000900000-86e9c757f9a0a42dcf46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-3123900000-b4f9f7cc1c321b77e700Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7594600000-9f9449108687f651ae15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-f047838adc5da0a6c6d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0310900000-2b7f7d3e3f572e634e4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-8889400000-95afe449110eefa67313Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0101900000-3f3f5bf7d702c4e5d4ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5009300000-2a58073103e326dd6218Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-7922100000-2b3e6af5183c784cbd86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-d0cd92d84484a81e3aa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014u-0105900000-7b772154626389389f77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3139100000-78da18af65ce22308469Spectrum
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 IDHMDB0033034
FooDB IDFDB011026
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013525
ChEBI ID141537
PubChem Compound ID131751364
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.