Carbenoxolone disodiumProduct ingredient for Carbenoxolone
- Name
- Carbenoxolone disodium
- Drug Entry
- Carbenoxolone
An agent derived from licorice root. It is used for the treatment of digestive tract ulcers, especially in the stomach. Antidiuretic side effects are frequent, but otherwise the drug is low in toxicity. [PubChem]
- Accession Number
- DBSALT001875
- Structure
Structure for Carbenoxolone disodium (DBSALT001875)
- Synonyms
- Carbenoxolone disodium salt / Carbenoxolone sodium
- UNII
- F1MP7242Z5
- CAS Number
- 7421-40-1
- Weight
- Average: 614.731
Monoisotopic: 614.31954245 - Chemical Formula
- C34H48Na2O7
- InChI Key
- BQENDLAVTKRQMS-SBBGFIFASA-L
- InChI
- 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
- 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
- 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
- External Links
- ChemSpider
- 552189
- BindingDB
- 50005105
- ChEBI
- 31351
- ChEMBL
- CHEMBL1697717
- Predicted Properties
Property Value Source Water Solubility 0.000489 mg/mL 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