ECS

2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE

Created:	2005-07-12
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	5
Bond Count	48
Aromatic Bond Count	6

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Chemical Component Summary
Name	2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE
Systematic Name (OpenEye OEToolkits)	(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol
Formula	C₁₈ H₂₄ O₃
Molecular Weight	288.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1cc4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C
SMILES	CACTVS	3.341	C[C]12CC[CH]3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)O
Canonical SMILES	CACTVS	3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O
InChI	InChI	1.03	InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKey	InChI	1.03	DILDHNKDVHLEQB-XSSYPUMDSA-N

Drug Info: DrugBank

DrugBank ID	DB07706
Name	2-Hydroxyestradiol
Groups	experimental
Description	2-Hydroxyestradiol is classified as an endogenous steroid, catechol estrogen, and metabolite of estradiol. It is also a positional isomer of estriol. [A31630]
Synonyms	2-OH-Estradiol (17β)-estra-1,3,5(10)-triene-2,3,17-triol 2-hydroxy-17β-estradiol 2-hydroxy-17beta-estradiol 2-Hydroxyestradiol 2-Hydroxyestradiol-17beta
Categories	COMT Substrates Estradiol Congeners Estranes Estrenes Estrogens, Catechol Fused-Ring Compounds Gonadal Hormones Gonadal Steroid Hormones Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Steroids
CAS number	362-05-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Adenylate cyclase	MSSPNRKLKPTILVVDDEPDNLDLLYRTFHREFKVLKAESGPAALKILEE...	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