Showing Compound Card for Soyasapogenol B (CDB005048)

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Record Information
Version1.0
Created at2020-04-17 19:04:04 UTC
Updated at2020-12-07 19:11:29 UTC
CannabisDB IDCDB005048
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameSoyasapogenol B
DescriptionSoyasapogenol B-1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Soyasapogenol B-1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Soyasapogenol B is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
24-HydroxysophoradiolChEBI
Soyasapogenol-bChEBI
(3beta,4beta,22beta)-Olean-12-ene-3,22,23-triolHMDB
(3Β,4β,22β)-olean-12-ene-3,22,23-triolHMDB
3beta,22beta,24-Trihydroxyolean-12-eneHMDB
3Β,22β,24-trihydroxyolean-12-eneHMDB
Olean-12-en-3beta,22beta,24-triolHMDB
Olean-12-en-3β,22β,24-triolHMDB
Olean-12-ene-3beta,22beta,24-triolHMDB
Olean-12-ene-3β,22β,24-triolHMDB
Soyasapogenin bHMDB
Soyasapogenol IHMDB
Soyasapogenol BHMDB
Chemical FormulaC30H50O3
Average Molecular Weight458.73
Monoisotopic Molecular Weight458.376
IUPAC Name(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol
Traditional Namesoyasapogenol B
CAS Registry Number595-15-3
SMILES
[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C
InChI Identifier
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1
InChI KeyYOQAQNKGFOLRGT-UXXABWCISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point258 - 259 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.82ALOGPS
logP4.89ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity135.2 m³·mol⁻¹ChemAxon
Polarizability55.82 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSoyasapogenol B, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, 3 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSoyasapogenol B, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0000900000-2fc48e21e55611b63ab62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0021900000-52addc93ebec64414d6a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4l-1497400000-c27de81ed79f40b732922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-01030582404004ad52822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0000900000-a318ff663fac4b5bb7a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-0001900000-9b953b18916be4d05d572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-2e8eabc98b7e3f409adf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-f4d5ff942354965a04792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000900000-85f3e3f9f2c6c002e35c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abc-0000900000-83b5238e3b1963b514722021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0322900000-7cdf6e41b37aaae050e82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-2973000000-6f93c5f08d55f48fabac2021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034648
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005622
KNApSAcK IDC00000256
Chemspider ID102937
KEGG Compound IDC08980
BioCyc IDCPD-7610
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115012
PDB IDNot Available
ChEBI ID9209
References
General ReferencesNot Available