HXS

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

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Chemical Component Summary
Name	4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
Identifiers	4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Formula	C₁₈ H₂₂ O₂
Molecular Weight	270.366
Type	NON-POLYMER
Isomeric SMILES	CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O
InChI	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	PBBGSZCBWVPOOL-HDICACEKSA-N

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

Drug Info: DrugBank

DrugBank ID	DB07931
Name	Hexestrol
Groups	withdrawn
Description	A synthetic estrogen that has been used as a hormonal antineoplastic agent.
Synonyms	Mesohexestrol Hexanoestrol Hexoestrolum Hexestrol Hexestrol diphosphate sodium 4,4'-(1,2-diethylethylene)diphenol Synoestrolum Meso-3,4-di(p-hydroxyphenyl)-n-hexane Meso-hexestrol Erythrohexestrol
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