Carbenoxolone sodium (CHEM018407)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:13:12 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018407
Identification
Common NameCarbenoxolone sodium
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CarbenoxaloneMeSH
Acid 3beta-O-hemisuccinate, 18alpha-glycyrrhetinicMeSH
18alpha CarbenoxoloneMeSH
3beta-O-Hemisuccinate, 18alpha-glycyrrhetinic acidMeSH
CarbenoxoloneMeSH
3-O-Hemisuccinate, glycyrrhetinic acidMeSH
CarbosanMeSH
Acid 3-O-hemisuccinate, glycyrrhetinicMeSH
Carbenoxolone sodiumMeSH
18alpha-Glycyrrhetinic acid 3beta-O-hemisuccinateMeSH
Glycyrrhetinic acid 3-O-hemisuccinateMeSH
PharmaxolonMeSH
18alpha-CarbenoxoloneMeSH
Glycyrrhetinic acid 3 O hemisuccinateMeSH
DuogastroneMeSH
BioralMeSH
18alpha Glycyrrhetinic acid 3beta O hemisuccinateMeSH
CarbeneoxoloneMeSH
Carbenoxolone disodium saltMeSH
SanodinMeSH
Disodium;(2S,4as,6ar,6as,6BR,8ar,10S,12as,14BR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acidGenerator
Byk brand OF carbenoxolone disodium saltMeSH
BiogastroneMeSH
Rowa brand OF carbenoxolone disodium saltMeSH
Chemical FormulaC34H48Na2O7
Average Molecular Mass614.731 g/mol
Monoisotopic Mass614.320 g/mol
CAS Registry Number7421-40-1
IUPAC Namedisodium (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
Traditional Namedisodium (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate
SMILES[Na+].[Na+].[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CCC([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O
InChI IdentifierInChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1
InChI KeyBQENDLAVTKRQMS-SBBGFIFASA-L
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
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Cyclohexenone
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic alkali metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic salt
  • Organic sodium salt
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.00049 g/LALOGPS
logP5.4ALOGPS
logP6.3ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area123.63 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity175.99 m³·mol⁻¹ChemAxon
Polarizability64.28 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-004i-0100392000-adc63b74fcf8179c9642Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-005d-3100960000-692d060ca04070f1b95fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-1010940000-ccb29a46cd6f05b9f12aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-88dafd5d20ca25508e4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000009000-88dafd5d20ca25508e4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000009000-88dafd5d20ca25508e4bSpectrum
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 IDDBSALT001875
HMDB IDNot Available
FooDB IDNot Available
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 ID636402
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available