Hovenidulcioside B1 (CHEM034645)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:05:15 UTC
Update Date2016-11-09 01:21:10 UTC
Accession NumberCHEM034645
Identification
Common NameHovenidulcioside B1
ClassSmall Molecule
DescriptionHovenidulcioside B1 is a constituent of Hovenia dulcis (raisin tree).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetic acidHMDB
Chemical FormulaC44H70O16
Average Molecular Mass855.017 g/mol
Monoisotopic Mass854.466 g/mol
CAS Registry Number174902-16-0
IUPAC Name3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate
Traditional Name3-(7'-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-5-oxo-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl acetate
SMILESCC(C(CC1CC(C)C(=O)O1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1
InChI IdentifierInChI=1S/C44H70O16/c1-20-15-24(57-38(20)53)16-26(56-23(4)46)21(2)25-9-10-29-42(7)13-12-30(41(5,6)28(42)11-14-43(29,8)44(25)17-31(47)54-19-44)59-40-37(35(51)33(49)27(18-45)58-40)60-39-36(52)34(50)32(48)22(3)55-39/h20-22,24-30,32-37,39-40,45,48-52H,9-19H2,1-8H3
InChI KeyCMTXBVHDOWHMEA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpene lactone
  • Abeoabietane diterpenoid
  • Diterpenoid
  • Phenanthrene
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Oxane
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • 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 Solubility0.067 g/LALOGPS
logP2.21ALOGPS
logP2.02ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area237.2 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity208.77 m³·mol⁻¹ChemAxon
Polarizability91.74 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052k-0200194570-d8cc5f763347ea78a0e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0100595110-e90631da960ef8db210dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-1300794110-cd26c02a6a98af784c36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0nms-4400073590-f3b5e41efe92b651d5f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-3800093220-f8d4840422422fd4f597Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-8500091000-c02f97e4c2667c10fa9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-7000000290-e0af14c28feca9289178Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000340-8e08955ef3bfac1abe00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000001410-ddeff6e265cb82809dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08g1-0000111690-2fbc8e52fecb05f96fa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07vr-1602927580-c72f7f85efde589374a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-3932001310-874c0e05b84877227a93Spectrum
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 IDHMDB0041548
FooDB IDFDB021531
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 ID78302483
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM