CBO Ligand Summary Page - RCSB PDB

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229,380 Structures from the PDB 1,068,577 Computed Structure Models (CSM)

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Data API CBO

CARBENOXOLONE

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
5 entries where CBO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	91
Chiral Atom Count	9
Bond Count	95
Aromatic Bond Count	0

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	CARBENOXOLONE
Systematic Name (OpenEye OEToolkits)	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxo-butanoyl)oxy-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
Formula	C34 H50 O7
Molecular Weight	570.757
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCC(=O)OC4CCC3(C5C(=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CCC3C4(C)C)C)C)C
SMILES	CACTVS	3.341	CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)OC(=O)CCC(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Canonical SMILES	CACTVS	3.341	CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
InChI	InChI	1.03	InChI=1S/C34H50O7/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)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKey	InChI	1.03	OBZHEBDUNPOCJG-WBXJDKIVSA-N

Drug Info: DrugBank

DrugBank ID	DB02329
Name	Carbenoxolone
Groups	experimental
Description	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]
Synonyms	Carbenoxolona Carbenoxolone Carbenoxolone disodium
Categories	Alimentary Tract and Metabolism Anti-Ulcer Agents Drugs for Acid Related Disorders Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord) Gastrointestinal Agents Pentacyclic Triterpenes Terpenes Triterpenes more
ATC-Code	A02BX01 A02BX71 A02BX51
CAS number	5697-56-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase	MNDLSGKTVIITGGARGLGAEAARQAVAAGARVVLADVLDEEGAATAREL...	unknown
Corticosteroid 11-beta-dehydrogenase isozyme 1	MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREM...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL499915
PubChem	636403
ChEMBL	CHEMBL499915

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