9,10,11-Trihydroxyumbelliprenin (CHEM034704)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:08:36 UTC
Update Date2016-11-09 01:21:10 UTC
Accession NumberCHEM034704
Identification
Common Name9,10,11-Trihydroxyumbelliprenin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H32O6
Average Molecular Mass416.507 g/mol
Monoisotopic Mass416.220 g/mol
CAS Registry Number146099-78-7
IUPAC Name7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one
Traditional Name7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}chromen-2-one
SMILESC\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1
InChI IdentifierInChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7-
InChI KeyPWGFIVDGCMQGCD-CCMQFXHASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Fatty alcohol
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Fatty acyl
  • Pyran
  • Tertiary alcohol
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen 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 Solubility0.0076 g/LALOGPS
logP3.47ALOGPS
logP3.09ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.01ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity118.44 m³·mol⁻¹ChemAxon
Polarizability46.12 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-3259600000-b14ad1d4053263a2b265Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-7494000000-d3c4ce896144e930acdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c09-9510000000-61f3d7b9ad4464b06df6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1403900000-772d642e55fdc2710618Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0913100000-64d9c386c6e2604caad9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-28073b5128d7f27837d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ea-1639200000-1b378ca449e3b704aaf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-1943000000-1a957f2ef56e76c6aa1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-1920000000-06e5ab79477e2c7db0b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0119100000-eb4cab0ff1b31ca55629Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-1619000000-d1914fe13407154a1c6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-88413afa41aaddbdce25Spectrum
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 IDHMDB0303795
FooDB IDFDB021693
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696904
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available