Record Information
Version1.0
Creation date2010-04-08 22:09:10 UTC
Update date2019-11-26 03:03:44 UTC
Primary IDFDB010541
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMuzanzagenin
DescriptionMuzanzagenin belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review a small amount of articles have been published on Muzanzagenin.
CAS Number197080-19-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3ALOGPS
logP2.99ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.36ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity123.07 m³·mol⁻¹ChemAxon
Polarizability50.6 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H38O5
IUPAC name10',15'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-1'(20'),17'-dien-16'-one
InChI IdentifierInChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3
InChI KeyQRAOBCVRMVGMTN-UHFFFAOYSA-N
Isomeric SMILESCC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1
Average Molecular Weight442.5876
Monoisotopic Molecular Weight442.271924326
Classification
Description Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct ParentOxosteroids
Alternative Parents
Substituents
  • 3-oxo-delta-7-steroid
  • 3-oxosteroid
  • 12-hydroxysteroid
  • Oxosteroid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Delta-7-steroid
  • Ketal
  • Cyclohexenone
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMuzanzagenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ar1-1759600000-eb7df968ddc471855c1aSpectrum
Predicted GC-MSMuzanzagenin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4200960000-0a6297be28f4fc753a55Spectrum
Predicted GC-MSMuzanzagenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMuzanzagenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-4014900000-37a4abb0235bf84f82852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05qa-5095400000-3685fa2233f11c34eaff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9023000000-7d74aa2f3847a47b92eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4001900000-2f0982b94ce4223419052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00tf-2009600000-ae54ad062647a03d84c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9005100000-13566b231528f55867a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-415b2e812e2d5a8439362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056u-0235900000-645aed92a0c8ed3b3cb22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01dl-7913000000-68afdd221406d0ee69472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-32c7ad7f92157694a10a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-1c950eb787953028455e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02vl-1524900000-e9dab432b552bf2f0ff72021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32601
CRC / DFC (Dictionary of Food Compounds) IDDYM38-P:FCO65-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
Showing 0 to 0 of 0 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference