ContaminantDB: Carbenoxolone sodium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:13:12 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018407

Identification

Common Name

Carbenoxolone sodium

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Carbenoxalone	MeSH
Acid 3beta-O-hemisuccinate, 18alpha-glycyrrhetinic	MeSH
18alpha Carbenoxolone	MeSH
3beta-O-Hemisuccinate, 18alpha-glycyrrhetinic acid	MeSH
Carbenoxolone	MeSH
3-O-Hemisuccinate, glycyrrhetinic acid	MeSH
Carbosan	MeSH
Acid 3-O-hemisuccinate, glycyrrhetinic	MeSH
Carbenoxolone sodium	MeSH
18alpha-Glycyrrhetinic acid 3beta-O-hemisuccinate	MeSH
Glycyrrhetinic acid 3-O-hemisuccinate	MeSH
Pharmaxolon	MeSH
18alpha-Carbenoxolone	MeSH
Glycyrrhetinic acid 3 O hemisuccinate	MeSH
Duogastrone	MeSH
Bioral	MeSH
18alpha Glycyrrhetinic acid 3beta O hemisuccinate	MeSH
Carbeneoxolone	MeSH
Carbenoxolone disodium salt	MeSH
Sanodin	MeSH
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 acid	Generator
Byk brand OF carbenoxolone disodium salt	MeSH
Biogastrone	MeSH
Rowa brand OF carbenoxolone disodium salt	MeSH

Chemical Formula

C₃₄H₄₈Na₂O₇

Average Molecular Mass

614.731 g/mol

Monoisotopic Mass

614.320 g/mol

CAS Registry Number

7421-40-1

IUPAC Name

disodium (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 Name

disodium (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 Identifier

InChI=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 Key

BQENDLAVTKRQMS-SBBGFIFASA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

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 Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00049 g/L	ALOGPS
logP	5.4	ALOGPS
logP	6.3	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.99 m³·mol⁻¹	ChemAxon
Polarizability	64.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0100392000-adc63b74fcf8179c9642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-005d-3100960000-692d060ca04070f1b95f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-1010940000-ccb29a46cd6f05b9f12a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-88dafd5d20ca25508e4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000009000-88dafd5d20ca25508e4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000009000-88dafd5d20ca25508e4b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001875

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

636402

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Carbenoxolone sodium (CHEM018407)

Structure for CHEM018407: Carbenoxolone sodium