EED

(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL

Created:	2007-07-11
Last modified:	2011-06-04

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1 entries where EED is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	6
Bond Count	54
Aromatic Bond Count	6

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Chemical Component Summary
Name	(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
Systematic Name (OpenEye OEToolkits)	(8S,9R,11S,13S,14S,17S)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Formula	C₂₀ H₂₈ O₃
Molecular Weight	316.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC
SMILES	CACTVS	3.341	COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH]3CCc4cc(O)ccc4[CH]13
SMILES	OpenEye OEToolkits	1.5.0	CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)COC
Canonical SMILES	CACTVS	3.341	COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)COC
InChI	InChI	1.03	InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
InChIKey	InChI	1.03	LEOPSILMAOYZBO-IUTAEKPZSA-N

Drug Info: DrugBank

DrugBank ID	DB07707
Name	(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
Groups	experimental
Synonyms	(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown
Nuclear receptor coactivator 2	MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELA...	unknown

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