HXS

4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol

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

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1 entries where HXS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	2
Bond Count	43
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
Systematic Name (OpenEye OEToolkits)	4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Formula	C₁₈ H₂₂ O₂
Molecular Weight	270.366
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC
SMILES	CACTVS	3.341	CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2
SMILES	OpenEye OEToolkits	1.5.0	CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O
Canonical SMILES	CACTVS	3.341	CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O
InChI	InChI	1.03	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
InChIKey	InChI	1.03	PBBGSZCBWVPOOL-HDICACEKSA-N

Drug Info: DrugBank

DrugBank ID	DB07931
Name	Hexestrol
Groups	withdrawn
Description	A synthetic estrogen that has been used as a hormonal antineoplastic agent.
Synonyms	Hexestrol diphosphate sodium Hexanoestrol Hexestrol 4,4'-(1,2-diethylethylene)diphenol Erythrohexestrol Hexoestrolum Synoestrolum Meso-hexestrol Meso-3,4-di(p-hydroxyphenyl)-n-hexane Mesohexestrol
Categories	Antineoplastic Agents Antineoplastic Agents, Hormonal Benzene Derivatives Benzyl Compounds Benzylidene Compounds Bibenzyls Dihydrostilbenoids Estrogens Estrogens, Non-Steroidal Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Stilbenes Stilbestrols Thyroxine-binding globulin inducers
CAS number	84-16-2

Drug Targets

Name	Target Sequence	Pharmacological Action
Aldo-keto reductase family 1 member C1	MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHID...	unknown
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown
Nuclear receptor subfamily 1 group I member 2	MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATG...	unknown
Nuclear receptor subfamily 1 group I member 3	MASREDELRNCVVCGDQATGYHFNALTCEGCKGFFRRTVSKSIGPTCPFA...	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