Lactupicrin methyl ester (CHEM026501)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:01:32 UTC
Update Date2016-11-09 01:18:17 UTC
Accession NumberCHEM026501
Identification
Common NameLactupicrin methyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoic acidGenerator
Chemical FormulaC25H28O8
Average Molecular Mass456.491 g/mol
Monoisotopic Mass456.178 g/mol
CAS Registry NumberNot Available
IUPAC Namemethyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoate
Traditional Namemethyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-3a,4,5,7-tetrahydroazulen-5-yl]prop-2-enoate
SMILESCOC(=O)C(=C)C1C(O)C2C(CO)=CC(=O)C2=C(C)CC1(C)OC(=O)CC1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C25H28O8/c1-13-11-25(3,33-19(29)9-15-5-7-17(27)8-6-15)22(14(2)24(31)32-4)23(30)21-16(12-26)10-18(28)20(13)21/h5-8,10,21-23,26-27,30H,2,9,11-12H2,1,3-4H3
InChI KeyLYTHENPWSABMLO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • 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 Solubility0.11 g/LALOGPS
logP2.04ALOGPS
logP1.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity120.62 m³·mol⁻¹ChemAxon
Polarizability47.07 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0102900000-ba05a78daed37d4f5709Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-1526900000-dfa837cea6ba3d6a5ffcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ka9-9750000000-598e31d0268001b69096Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0900000000-9146d607085978f73ef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n0-0319000000-737fa03c81276d94245bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-2569000000-b0f60fbd9486f3ab8e92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0202900000-ac6f77dc34442692a3aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-2937700000-363afe715eca29253323Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-4963000000-4cea5e7b00c0cdccd69dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-0193100000-30b78169503ba02e0ad1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0859300000-4c92b5f31c451152504fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5793100000-9fb1448280d9aa7e6e76Spectrum
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 IDHMDB0303144
FooDB IDFDB007943
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
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