DEB

6-DEOXYERYTHRONOLIDE B

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

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11 entries where DEB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	10
Bond Count	65
Aromatic Bond Count	0

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Chemical Component Summary
Name	6-DEOXYERYTHRONOLIDE B
Systematic Name (OpenEye OEToolkits)	(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Formula	C₂₁ H₃₈ O₆
Molecular Weight	386.523
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1OC(C(C(O)C(C(=O)C(CC(C)C(O)C(C)C(O)C1C)C)C)C)CC
SMILES	CACTVS	3.341	CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1C
SMILES	OpenEye OEToolkits	1.5.0	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)O)C)C)C)O)C
Canonical SMILES	CACTVS	3.341	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C
InChI	InChI	1.03	InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
InChIKey	InChI	1.03	HQZOLNNEQAKEHT-IBBGRPSASA-N

Drug Info: DrugBank

DrugBank ID	DB04070
Name	6-Deoxyerythronolide B
Groups	experimental
Synonyms	6-Deoxyerythronolide B
Categories	Anti-Bacterial Agents Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Lactones Macrolides Polyketides

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
6-deoxyerythronolide B hydroxylase	MTTVPDLESDSFHVDWYRTYAELRETAPVTPVRFLGQDAWLVTGYDEAKA...	unknown
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	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