CBW

(3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID

Created:	2008-11-30
Last modified:	2011-06-04

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2 entries where CBW is found as a standalone ligand1 entries where CBW is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	9
Bond Count	84
Aromatic Bond Count	0

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Chemical Component Summary
Name	(3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
Systematic Name (OpenEye OEToolkits)	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-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	C₃₀ H₄₆ O₄
Molecular Weight	470.684
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5
SMILES	CACTVS	3.352	CC1(C)[CH](O)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
SMILES	OpenEye OEToolkits	1.6.1	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
Canonical SMILES	CACTVS	3.352	CC1(C)[C@@H](O)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
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)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/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
InChIKey	InChI	1.03	MPDGHEJMBKOTSU-YKLVYJNSSA-N

Drug Info: DrugBank

DrugBank ID	DB13089
Name	Enoxolone
Groups	investigational
Description	Enoxolone (glycyrrhetic acid) has been investigated for the basic science of Apparent Mineralocorticoid Excess (AME).
Synonyms	Enoxolona Enoxolone aluminum Potassium glycyrrhetinate Enoxolone sodium Enoxolone Glycyrrhetic Acid
Categories	Anti-Inflammatory Agents Cicatrizants Dermatologicals Pentacyclic Triterpenes Preparations for Treatment of Wounds and Ulcers Terpenes Triterpenes
ATC-Code	D03AX10
CAS number	471-53-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein phosphatase non-receptor type 1	MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVS...	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