Hovenolactone (CHEM029815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:26:23 UTC
Update Date2016-11-09 01:18:57 UTC
Accession NumberCHEM029815
Identification
Common NameHovenolactone
ClassSmall Molecule
DescriptionSapogenin from Hovenia dulcis (raisin tree
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H48O5
Average Molecular Mass488.699 g/mol
Monoisotopic Mass488.350 g/mol
CAS Registry Number85206-97-9
IUPAC Name(2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one
Traditional Name(2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one
SMILES[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C
InChI IdentifierInChI=1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21?,22?,23-,25-,27-,28+,29-,30-/m0/s1
InChI KeyNICHEDAQBKUSBN-XNHBMLHPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Gamma butyrolactone
  • Cyclic alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.0022 g/LALOGPS
logP4.23ALOGPS
logP4.31ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity136.77 m³·mol⁻¹ChemAxon
Polarizability57.3 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-3023900000-278a75478088aed6aedbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-066r-5421449000-49c3e3d3d12cea66e6c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-2001900000-fa6d4aaa31f3215e032dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-5209300000-435916b47faa2fd538f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017u-9105000000-26fb555cec5524bc146dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-2703900000-71ec7fe5809f5f41a23eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5009800000-c28ea015eafc7e3e1f75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06yo-4009000000-4d55dce342f701d8ccb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-7642363e545d2744895dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5001900000-803cc5875b812643ce93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arc-6202900000-1a4f8a84e623f92bbe17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0000900000-c709cb40c5555ca770c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007t-5649500000-1c78cc27e4e95c073815Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-9505100000-9012b49c5521806c180fSpectrum
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 IDHMDB0035957
FooDB IDFDB014761
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014054
ChEBI IDNot Available
PubChem Compound ID131751884
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.