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

2D diagram of CBW

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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	Glycyrrhetic Acid Enoxolone Enoxolone aluminum Enoxolone sodium Enoxolona Potassium glycyrrhetinate
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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL230006
PubChem	10114
ChEMBL	CHEMBL230006
ChEBI	CHEBI:30853

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.